1-(2-cyclohexylethyl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 338669
• 分子式: C22H32N6O2
• 平均质量: 412.52848
• 单一同位素质量: 412.25867429
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCC1)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C22H32N6O2/c29-22(20-17-28(26-25-20)11-9-18-6-2-1-3-7-18)24-16-21(19-8-4-5-10-23-19)27-12-14-30-15-13-27/h4-5,8,10,17-18,21H,1-3,6-7,9,11-16H2,(H,24,29)
• InChIKey: MGDUWRQMDCBJBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-cyclohexylethyl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-cyclohexylethyl)-N-[2-(4-morpholinyl)-2-(2-pyridinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.706949
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5068228
• LogD (pH = 7.4): 2.5609128
• Log P: 2.561668
• 摩尔折射率: 126.1169 cm^3
• 极化性: 44.27214 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 2.25
• LOG S: -4.01
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8