N-[(4-hydroxyazepan-4-yl)methyl]-1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxamide

• ChemBase编号: 566978
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c12c(n(nc1c1ccccc1)C)sc(c2)C(=O)NCC1(CCNCCC1)O
• Canonical SMILES: O=C(c1sc2c(c1)c(nn2C)c1ccccc1)NCC1(O)CCNCCC1
• InChI: InChI=1S/C20H24N4O2S/c1-24-19-15(17(23-24)14-6-3-2-4-7-14)12-16(27-19)18(25)22-13-20(26)8-5-10-21-11-9-20/h2-4,6-7,12,21,26H,5,8-11,13H2,1H3,(H,22,25)
• InChIKey: WQIRTJGYUFDVOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-1-methyl-3-phenylthieno[2,3-c]pyrazole-5-carboxamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.802398
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0166031
• LogD (pH = 7.4): -0.16762997
• Log P: 2.1903481
• 摩尔折射率: 116.8257 cm^3
• 极化性: 42.505226 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.98
• LOG S: -4.55
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4