N-[2-hydroxy-2-(pyridin-3-yl)ethyl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 356830
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NCC(c1cnccc1)O
• Canonical SMILES: OC(c1cccnc1)CNC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C20H19N5O2/c26-19(15-5-3-8-21-11-15)12-22-20(27)17-10-16(23-24-17)13-25-9-7-14-4-1-2-6-18(14)25/h1-11,19,26H,12-13H2,(H,22,27)(H,23,24)
• InChIKey: KCNQCRBMTRDCET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(pyridin-3-yl)ethyl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(pyridin-3-yl)ethyl]-5-(indol-1-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: N-(2-hydroxy-2-pyridin-3-ylethyl)-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.686486
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5243129
• LogD (pH = 7.4): 1.5588979
• Log P: 1.5809746
• 摩尔折射率: 102.24 cm^3
• 极化性: 39.52429 Å^3
• 极化表面积: 95.83 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: 3
• Log P: 0.14
• LOG S: -1.97
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 6