N-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-6-ethyl-2-methylquinoline-4-carboxamide

• ChemBase编号: 625365
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(C(NC(=O)c2c3c(nc(c2)C)ccc(c3)CC)C2CC2)ncnn1C
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NC(c1ncnn1C)C1CC1
• InChI: InChI=1S/C20H23N5O/c1-4-13-5-8-17-15(10-13)16(9-12(2)23-17)20(26)24-18(14-6-7-14)19-21-11-22-25(19)3/h5,8-11,14,18H,4,6-7H2,1-3H3,(H,24,26)
• InChIKey: HMGRALVCGGQRSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-6-ethyl-2-methylquinoline-4-carboxamide
• IUPAC传统名: N-[cyclopropyl(2-methyl-1,2,4-triazol-3-yl)methyl]-6-ethyl-2-methylquinoline-4-carboxamide
• 别名: N-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-6-ethyl-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.113907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8208003
• LogD (pH = 7.4): 2.8260236
• Log P: 2.8260906
• 摩尔折射率: 111.8925 cm^3
• 极化性: 39.06299 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.83
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5