N,3,5,7-tetramethyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 445499
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C19H25N5O/c1-11(2)24-10-20-22-16(24)9-23(6)19(25)18-14(5)15-8-12(3)7-13(4)17(15)21-18/h7-8,10-11,21H,9H2,1-6H3
• InChIKey: LENQSKQHTNRCRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5,7-tetramethyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N,3,5,7-tetramethyl-1H-indole-2-carboxamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N,3,5,7-tetramethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.051243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5459301
• LogD (pH = 7.4): 2.546041
• Log P: 2.5460424
• 摩尔折射率: 102.1921 cm^3
• 极化性: 38.31659 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.01
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4