N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-3,5-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 756331
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NC(c1n(cnn1)CCCOC)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1[nH]c2c(c1C)cc(cc2)C)C
• InChI: InChI=1S/C19H25N5O2/c1-12-6-7-16-15(10-12)13(2)17(22-16)19(25)21-14(3)18-23-20-11-24(18)8-5-9-26-4/h6-7,10-11,14,22H,5,8-9H2,1-4H3,(H,21,25)
• InChIKey: FZQBTWXTRWULKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-3,5-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-3,5-dimethyl-1H-indole-2-carboxamide
• 别名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-3,5-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.771653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6171991
• LogD (pH = 7.4): 1.617309
• Log P: 1.6173105
• 摩尔折射率: 103.4896 cm^3
• 极化性: 39.08341 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.03
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7