N,3,4,7-tetramethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 862992
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(Cc1n(cnn1)CCC)C
• Canonical SMILES: CCCn1cnnc1CN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C
• InChI: InChI=1S/C19H25N5O/c1-6-9-24-11-20-22-15(24)10-23(5)19(25)18-14(4)16-12(2)7-8-13(3)17(16)21-18/h7-8,11,21H,6,9-10H2,1-5H3
• InChIKey: ZOFDNJGLBVLWMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.19543
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.651872
• LogD (pH = 7.4): 2.6519883
• Log P: 2.65199
• 摩尔折射率: 102.2973 cm^3
• 极化性: 38.31714 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 1.75
• LOG S: -3.17
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5