5-(1H-indol-1-ylmethyl)-N-[2-(4-methyl-1H-pyrazol-1-yl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 775806
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NCC(n1ncc(c1)C)C
• Canonical SMILES: Cc1cnn(c1)C(CNC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)C
• InChI: InChI=1S/C20H22N6O/c1-14-10-22-26(12-14)15(2)11-21-20(27)18-9-17(23-24-18)13-25-8-7-16-5-3-4-6-19(16)25/h3-10,12,15H,11,13H2,1-2H3,(H,21,27)(H,23,24)
• InChIKey: SESGNGCDMJISNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-1-ylmethyl)-N-[2-(4-methyl-1H-pyrazol-1-yl)propyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(indol-1-ylmethyl)-N-[2-(4-methylpyrazol-1-yl)propyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-indol-1-ylmethyl)-N-[2-(4-methyl-1H-pyrazol-1-yl)propyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.691006
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8636966
• LogD (pH = 7.4): 2.8429558
• Log P: 2.8640862
• 摩尔折射率: 116.2742 cm^3
• 极化性: 40.223843 Å^3
• 极化表面积: 80.53 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: 3
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.14
• 极化表面积: 80.53 Å^2
• 可自由旋转的化学键: 6