1-(3-phenylpropyl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 408761
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C23H27N5O/c29-23(24-14-17-27-15-7-12-20-11-4-5-13-22(20)27)21-18-28(26-25-21)16-6-10-19-8-2-1-3-9-19/h1-5,8-9,11,13,18H,6-7,10,12,14-17H2,(H,24,29)
• InChIKey: VVQWNWPENYCXHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-phenylpropyl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.715692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.285537
• LogD (pH = 7.4): 4.3316817
• Log P: 4.3323216
• 摩尔折射率: 127.3183 cm^3
• 极化性: 43.20053 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.15
• LOG S: -6.84
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8