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

• ChemBase编号: 526027
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N(CCN1CCCC1)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)CCN1CCCC1
• InChI: InChI=1S/C21H27N5O/c1-2-25(14-13-24-10-5-6-11-24)21(27)19-15-18(22-23-19)16-26-12-9-17-7-3-4-8-20(17)26/h3-4,7-9,12,15H,2,5-6,10-11,13-14,16H2,1H3,(H,22,23)
• InChIKey: GPGKRHAVGLICHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.595026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.05176388
• LogD (pH = 7.4): 1.7138009
• Log P: 2.5216517
• 摩尔折射率: 109.0272 cm^3
• 极化性: 42.07669 Å^3
• 极化表面积: 57.16 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: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.98
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 6