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

• ChemBase编号: 337014
• 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(cc2C)C)C(=O)NCc1n(cnn1)CCCOC
• Canonical SMILES: COCCCn1cnnc1CNC(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C19H25N5O2/c1-12-8-13(2)17-15(9-12)14(3)18(22-17)19(25)20-10-16-23-21-11-24(16)6-5-7-26-4/h8-9,11,22H,5-7,10H2,1-4H3,(H,20,25)
• InChIKey: SMVQLHIJCQVTEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.08394
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5618492
• LogD (pH = 7.4): 1.5619661
• Log P: 1.5619676
• 摩尔折射率: 104.0369 cm^3
• 极化性: 39.006466 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: 2.73
• LOG S: -4.12
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7