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

• ChemBase编号: 551552
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCc1c([nH]c2c1cc(C#N)cc2)C
• Canonical SMILES: N#Cc1ccc2c(c1)c(CCNC(=O)c1cc(nn1C)C(C)C)c([nH]2)C
• InChI: InChI=1S/C20H23N5O/c1-12(2)18-10-19(25(4)24-18)20(26)22-8-7-15-13(3)23-17-6-5-14(11-21)9-16(15)17/h5-6,9-10,12,23H,7-8H2,1-4H3,(H,22,26)
• InChIKey: YTAODYLLMQMTBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.418276
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9377925
• LogD (pH = 7.4): 2.9378684
• Log P: 2.9378695
• 摩尔折射率: 113.9323 cm^3
• 极化性: 39.25432 Å^3
• 极化表面积: 86.5 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: 3
• 质子供体: 2
• Log P: 2.56
• LOG S: -4.2
• 极化表面积: 86.5 Å^2
• 可自由旋转的化学键: 5