4-chloro-N-(2-hydroxy-2-phenylethyl)-1,5-dimethyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 537640
• 分子式: C20H21ClN4O2
• 平均质量: 384.85934
• 单一同位素质量: 384.13530361
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N(CC(c1ccccc1)O)Cc1ccncc1
• Canonical SMILES: OC(c1ccccc1)CN(C(=O)c1nn(c(c1Cl)C)C)Cc1ccncc1
• InChI: InChI=1S/C20H21ClN4O2/c1-14-18(21)19(23-24(14)2)20(27)25(12-15-8-10-22-11-9-15)13-17(26)16-6-4-3-5-7-16/h3-11,17,26H,12-13H2,1-2H3
• InChIKey: IYRPNBCHOIALHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-(2-hydroxy-2-phenylethyl)-1,5-dimethyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-(2-hydroxy-2-phenylethyl)-1,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
• 别名: 4-chloro-N-(2-hydroxy-2-phenylethyl)-1,5-dimethyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3798926
• LogD (pH = 7.4): 2.4878738
• Log P: 2.4894936
• 摩尔折射率: 116.4465 cm^3
• 极化性: 39.85551 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.21
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6