N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2,3-dimethyl-1H-indole-5-carboxamide

• ChemBase编号: 416221
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1cc2c(c([nH]c2cc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)c(C)c([nH]2)C)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C20H24N4O/c1-11-10-21-24(14(4)15-5-6-15)19(11)23-20(25)16-7-8-18-17(9-16)12(2)13(3)22-18/h7-10,14-15,22H,5-6H2,1-4H3,(H,23,25)
• InChIKey: PAHTULUNSFCNQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2,3-dimethyl-1H-indole-5-carboxamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-2,3-dimethyl-1H-indole-5-carboxamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2,3-dimethyl-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.212001
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.1045413
• LogD (pH = 7.4): 4.1045995
• Log P: 4.1046
• 摩尔折射率: 112.4276 cm^3
• 极化性: 38.649883 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.39
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4