2,6-dimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]quinoline-3-carboxamide

• ChemBase编号: 586047
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c(nc2c(c1)cc(cc2)C)C)C(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C18H21N5O/c1-4-7-23-11-20-22-17(23)10-19-18(24)15-9-14-8-12(2)5-6-16(14)21-13(15)3/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,19,24)
• InChIKey: OXCMSAMIZHKEGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]quinoline-3-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]quinoline-3-carboxamide
• 别名: 2,6-dimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.486522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6559669
• LogD (pH = 7.4): 1.6715305
• Log P: 1.6717327
• 摩尔折射率: 94.867 cm^3
• 极化性: 36.116127 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: 1.8
• LOG S: -3.1
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5