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

• ChemBase编号: 824729
• 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)NC(c1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1C(NC(=O)c1[nH]c2c(c1C)cc(cc2C)C)C
• InChI: InChI=1S/C19H25N5O2/c1-11-8-12(2)16-15(9-11)13(3)17(22-16)19(25)21-14(4)18-23-20-10-24(18)6-7-26-5/h8-10,14,22H,6-7H2,1-5H3,(H,21,25)
• InChIKey: BAPPDFUVQQRJFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079668
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0706644
• LogD (pH = 7.4): 2.0707707
• Log P: 2.0707722
• 摩尔折射率: 103.6654 cm^3
• 极化性: 39.00611 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.23
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6