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

• ChemBase编号: 499755
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(nn(cc1)CC)C(=O)N(Cc1cnccc1)CCc1c[nH]c2c1cccc2
• Canonical SMILES: CCn1ccc(n1)C(=O)N(Cc1cccnc1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H23N5O/c1-2-27-13-10-21(25-27)22(28)26(16-17-6-5-11-23-14-17)12-9-18-15-24-20-8-4-3-7-19(18)20/h3-8,10-11,13-15,24H,2,9,12,16H2,1H3
• InChIKey: WHWFKLVIPAOLGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.155348
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9881897
• LogD (pH = 7.4): 3.0594442
• Log P: 3.0604537
• 摩尔折射率: 121.1196 cm^3
• 极化性: 42.60701 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.6
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7