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

• ChemBase编号: 331161
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NCCN1C(=O)CCCC1
• Canonical SMILES: O=C1CCCCN1CCNC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C20H23N5O2/c26-19-7-3-4-10-24(19)12-9-21-20(27)17-13-16(22-23-17)14-25-11-8-15-5-1-2-6-18(15)25/h1-2,5-6,8,11,13H,3-4,7,9-10,12,14H2,(H,21,27)(H,22,23)
• InChIKey: ZLYMJVOSWIHZKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.693776
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6213447
• LogD (pH = 7.4): 1.6006212
• Log P: 1.6216192
• 摩尔折射率: 103.6084 cm^3
• 极化性: 39.902306 Å^3
• 极化表面积: 83.02 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: 2
• Log P: 2.59
• LOG S: -4.81
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 6