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

• ChemBase编号: 730053
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1cc(nn1CC)C(C)C)c[nH]2
• InChI: InChI=1S/C20H26N4O2/c1-5-24-19(11-18(23-24)13(2)3)20(25)21-9-8-14-12-22-17-7-6-15(26-4)10-16(14)17/h6-7,10-13,22H,5,8-9H2,1-4H3,(H,21,25)
• InChIKey: MAONTOFUPGKYLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.408137
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.081277
• LogD (pH = 7.4): 3.0813477
• Log P: 3.0813487
• 摩尔折射率: 114.2728 cm^3
• 极化性: 40.017464 Å^3
• 极化表面积: 71.94 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: 2
• Log P: 2.33
• LOG S: -3.77
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 7