6-ethyl-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N,2-dimethylquinoline-4-carboxamide

• ChemBase编号: 507494
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(n(cnn1)CCOC)CN(C(=O)c1c2c(nc(c1)C)ccc(c2)CC)C
• Canonical SMILES: COCCn1cnnc1CN(C(=O)c1cc(C)nc2c1cc(CC)cc2)C
• InChI: InChI=1S/C20H25N5O2/c1-5-15-6-7-18-16(11-15)17(10-14(2)22-18)20(26)24(3)12-19-23-21-13-25(19)8-9-27-4/h6-7,10-11,13H,5,8-9,12H2,1-4H3
• InChIKey: UDAJLKFWWYCLOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N,2-dimethylquinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-N,2-dimethylquinoline-4-carboxamide
• 别名: 6-ethyl-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N,2-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4086499
• LogD (pH = 7.4): 1.413608
• Log P: 1.4136716
• 摩尔折射率: 106.1356 cm^3
• 极化性: 40.4903 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -3.0
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7