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]propanamide

• ChemBase编号: 594637
• 分子式: C28H37N5O4S
• 平均质量: 539.68948
• 单一同位素质量: 539.25662569
• SMILES: n1(nc(cc1C)C)CCC(=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)CCn1nc(cc1C)C
• InChI: InChI=1S/C28H37N5O4S/c1-19-15-20(2)33(31-19)13-10-27(34)32(23-7-5-6-12-29-28(23)35)17-22-8-9-24(25(16-22)36-4)37-14-11-26-21(3)30-18-38-26/h8-9,15-16,18,23H,5-7,10-14,17H2,1-4H3,(H,29,35)/t23-/m0/s1
• InChIKey: GOXLNNFBHJCUNM-QHCPKHFHSA-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]propanamide
• 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]propanamide
• 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]propanamide

理论计算性质

JChem

• Acid pKa: 13.737097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3850632
• LogD (pH = 7.4): 2.389295
• Log P: 2.3893495
• 摩尔折射率: 158.394 cm^3
• 极化性: 56.32152 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.91
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 10