1-[(2,6-difluorophenyl)methyl]-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 384952
• 分子式: C21H21F2N5O
• 平均质量: 397.4211464
• 单一同位素质量: 397.17141676
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H21F2N5O/c22-17-7-3-8-18(23)16(17)13-28-14-19(25-26-28)21(29)24-10-12-27-11-4-6-15-5-1-2-9-20(15)27/h1-3,5,7-9,14H,4,6,10-13H2,(H,24,29)
• InChIKey: XDSSSIJPZJBPKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,6-difluorobenzyl)-N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.705786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8377109
• LogD (pH = 7.4): 3.883855
• Log P: 3.8844955
• 摩尔折射率: 118.3951 cm^3
• 极化性: 38.989826 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: 4
• 质子供体: 1
• Log P: 3.72
• LOG S: -6.14
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6