N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 538545
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(cnnc1)c1ccc(C(=O)NCCCN2c3c(CCC2)cccc3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H23N5O/c27-21(18-8-10-19(11-9-18)26-15-23-24-16-26)22-12-4-14-25-13-3-6-17-5-1-2-7-20(17)25/h1-2,5,7-11,15-16H,3-4,6,12-14H2,(H,22,27)
• InChIKey: GQJYHPPOZUHRSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.442081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0130186
• LogD (pH = 7.4): 2.2992568
• Log P: 2.3044567
• 摩尔折射率: 119.4913 cm^3
• 极化性: 40.344177 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.21
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6