3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide

• ChemBase编号: 403060
• 分子式: C32H37N5O4S
• 平均质量: 587.73228
• 单一同位素质量: 587.25662569
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N([C@@H]2C(=O)NCCCC2)Cc2cc(c(cc2)OCCc2c(ncs2)C)OC)ccc1
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(C(=O)c1cccc(c1)n1nc(cc1C)C)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C32H37N5O4S/c1-21-16-22(2)37(35-21)26-9-7-8-25(18-26)32(39)36(27-10-5-6-14-33-31(27)38)19-24-11-12-28(29(17-24)40-4)41-15-13-30-23(3)34-20-42-30/h7-9,11-12,16-18,20,27H,5-6,10,13-15,19H2,1-4H3,(H,33,38)/t27-/m0/s1
• InChIKey: ZKJMDGZEMBDBBH-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.596563
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9873257
• LogD (pH = 7.4): 3.989862
• Log P: 3.9898946
• 摩尔折射率: 164.3245 cm^3
• 极化性: 62.65891 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 5.16
• LOG S: -7.66
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 9