2-(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]acetamide

• ChemBase编号: 400021
• 分子式: C27H35N5O4S
• 平均质量: 525.6629
• 单一同位素质量: 525.24097563
• SMILES: n1(nc(cc1C)C)CC(=O)N([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN([C@H]1CCCCNC1=O)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C27H35N5O4S/c1-18-13-19(2)32(30-18)16-26(33)31(22-7-5-6-11-28-27(22)34)15-21-8-9-23(24(14-21)35-4)36-12-10-25-20(3)29-17-37-25/h8-9,13-14,17,22H,5-7,10-12,15-16H2,1-4H3,(H,28,34)/t22-/m0/s1
• InChIKey: HJFPNRSYZHKYKH-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(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]acetamide
• IUPAC传统名: 2-(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]acetamide
• 别名: 2-(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]acetamide

理论计算性质

JChem

• Acid pKa: 13.795195
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.148564
• LogD (pH = 7.4): 2.152289
• Log P: 2.1523366
• 摩尔折射率: 153.6946 cm^3
• 极化性: 54.486145 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: 3.59
• LOG S: -4.51
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 9