4-ethyl-1-methyl-3-{1-[(8-methylquinolin-5-yl)methyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 824003
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2c3c(nccc3)c(cc2)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)Cc1ccc(c2c1cccn2)C
• InChI: InChI=1S/C21H27N5O/c1-4-26-20(23-24(3)21(26)27)17-7-6-12-25(14-17)13-16-10-9-15(2)19-18(16)8-5-11-22-19/h5,8-11,17H,4,6-7,12-14H2,1-3H3
• InChIKey: XSSRCGQOPAGZHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{1-[(8-methylquinolin-5-yl)methyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-{1-[(8-methylquinolin-5-yl)methyl]piperidin-3-yl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{1-[(8-methylquinolin-5-yl)methyl]piperidin-3-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4273819
• LogD (pH = 7.4): 2.183976
• Log P: 3.2823842
• 摩尔折射率: 106.855 cm^3
• 极化性: 42.11424 Å^3
• 极化表面积: 52.04 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: 0
• Log P: 0.97
• LOG S: -2.69
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4