N-[4-(1-ethyl-1H-1,2,4-triazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]cyclopentanecarboxamide

• ChemBase编号: 529631
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(C2c3c(NC(=O)C2)cc(NC(=O)C2CCCC2)c(c3)C)ncnn1CC
• Canonical SMILES: CCn1ncnc1C1CC(=O)Nc2c1cc(C)c(c2)NC(=O)C1CCCC1
• InChI: InChI=1S/C20H25N5O2/c1-3-25-19(21-11-22-25)15-9-18(26)23-17-10-16(12(2)8-14(15)17)24-20(27)13-6-4-5-7-13/h8,10-11,13,15H,3-7,9H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: ZWHMBODSJGMYEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1-ethyl-1H-1,2,4-triazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]cyclopentanecarboxamide
• IUPAC传统名: N-[4-(2-ethyl-1,2,4-triazol-3-yl)-6-methyl-2-oxo-3,4-dihydro-1H-quinolin-7-yl]cyclopentanecarboxamide
• 别名: N-[4-(1-ethyl-1H-1,2,4-triazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.529081
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5771673
• LogD (pH = 7.4): 2.5772321
• Log P: 2.5772333
• 摩尔折射率: 117.6123 cm^3
• 极化性: 38.737846 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.81
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4