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

• ChemBase编号: 834628
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NC1C(=O)NCCC1
• Canonical SMILES: O=C1NCCCC1NC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C18H19N5O2/c24-17-14(5-3-8-19-17)20-18(25)15-10-13(21-22-15)11-23-9-7-12-4-1-2-6-16(12)23/h1-2,4,6-7,9-10,14H,3,5,8,11H2,(H,19,24)(H,20,25)(H,21,22)
• InChIKey: QNAAJGMLDXUSMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.638977
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2166685
• LogD (pH = 7.4): 1.1932371
• Log P: 1.2169793
• 摩尔折射率: 93.9116 cm^3
• 极化性: 36.2209 Å^3
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -1.08
• LOG S: -2.05
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 4