N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 563986
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1cnn(c1)C(C)C)c[nH]2
• InChI: InChI=1S/C18H22N4O2/c1-12(2)22-11-14(10-21-22)18(23)19-7-6-13-9-20-17-5-4-15(24-3)8-16(13)17/h4-5,8-12,20H,6-7H2,1-3H3,(H,19,23)
• InChIKey: OSPRZFIGLXBRRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.413459
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.203018
• LogD (pH = 7.4): 2.2030296
• Log P: 2.2030303
• 摩尔折射率: 105.0212 cm^3
• 极化性: 36.411194 Å^3
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.25
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 6