5-(1H-indol-1-ylmethyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 777549
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccc2c1cccc2)NCc1cccnc1
• InChI: InChI=1S/C19H17N5O/c25-19(21-12-14-4-3-8-20-11-14)17-10-16(22-23-17)13-24-9-7-15-5-1-2-6-18(15)24/h1-11H,12-13H2,(H,21,25)(H,22,23)
• InChIKey: FUBINTWVTBSYCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.674974
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1385403
• LogD (pH = 7.4): 2.188444
• Log P: 2.2113094
• 摩尔折射率: 96.2775 cm^3
• 极化性: 37.07319 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.52
• LOG S: -5.43
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5