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

• ChemBase编号: 537924
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(nc[nH]n1)c1c(C(=O)NCCCN2c3c(CCC2)cccc3)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H23N5O/c27-21(18-10-3-2-9-17(18)20-23-15-24-25-20)22-12-6-14-26-13-5-8-16-7-1-4-11-19(16)26/h1-4,7,9-11,15H,5-6,8,12-14H2,(H,22,27)(H,23,24,25)
• InChIKey: IWYORQWXWRWDMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.830146
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2068162
• LogD (pH = 7.4): 3.4778717
• Log P: 3.4986188
• 摩尔折射率: 119.5993 cm^3
• 极化性: 40.344395 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 2.61
• LOG S: -4.06
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6