2-{1-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]pyrrolidin-2-yl}pyridine

• ChemBase编号: 708980
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)nnn(c1)CCC1CCCCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)c1nnn(c1)CCC1CCCCC1
• InChI: InChI=1S/C20H27N5O/c26-20(25-13-6-10-19(25)17-9-4-5-12-21-17)18-15-24(23-22-18)14-11-16-7-2-1-3-8-16/h4-5,9,12,15-16,19H,1-3,6-8,10-11,13-14H2
• InChIKey: YRFVTWQZMRIBFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]pyrrolidin-2-yl}pyridine
• IUPAC传统名: 2-{1-[1-(2-cyclohexylethyl)-1,2,3-triazole-4-carbonyl]pyrrolidin-2-yl}pyridine
• 别名: 2-(1-{[1-(2-cyclohexylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-pyrrolidinyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3767354
• LogD (pH = 7.4): 3.3908145
• Log P: 3.3909974
• 摩尔折射率: 111.461 cm^3
• 极化性: 38.36015 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -5.14
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5