5-(1H-indol-1-ylmethyl)-N-[(3-methylpyridin-4-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 594504
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NCc1c(cncc1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccc2c1cccc2)NCc1ccncc1C
• InChI: InChI=1S/C20H19N5O/c1-14-11-21-8-6-16(14)12-22-20(26)18-10-17(23-24-18)13-25-9-7-15-4-2-3-5-19(15)25/h2-11H,12-13H2,1H3,(H,22,26)(H,23,24)
• InChIKey: IBYMEVHTGQKHDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-1-ylmethyl)-N-[(3-methylpyridin-4-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(indol-1-ylmethyl)-N-[(3-methylpyridin-4-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-indol-1-ylmethyl)-N-[(3-methyl-4-pyridinyl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.97
• LOG S: -5.78
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 101.3187 cm^3
• 极化性: 38.839405 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.675177
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.448844
• LogD (pH = 7.4): 2.6977448
• Log P: 2.724731