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

• ChemBase编号: 676774
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NC(Cc1ncccc1)C
• Canonical SMILES: CC(NC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)Cc1ccccn1
• InChI: InChI=1S/C21H21N5O/c1-15(12-17-7-4-5-10-22-17)23-21(27)19-13-18(24-25-19)14-26-11-9-16-6-2-3-8-20(16)26/h2-11,13,15H,12,14H2,1H3,(H,23,27)(H,24,25)
• InChIKey: FDVXGEQJZYBJQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.9028323
• LogD (pH = 7.4): 2.9242053
• Log P: 2.9463692
• 摩尔折射率: 104.8735 cm^3
• 极化性: 40.764446 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.6808605
• 质子受体: 3

Provided by Chembridge

• 质子供体: 2
• Log P: 2.96
• LOG S: -6.0
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4