1-(cyclohexylmethyl)-N-[3-(pyridin-3-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 792728
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NCCCc1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)NCCCc1cccnc1
• InChI: InChI=1S/C18H25N5O/c24-18(20-11-5-9-15-8-4-10-19-12-15)17-14-23(22-21-17)13-16-6-2-1-3-7-16/h4,8,10,12,14,16H,1-3,5-7,9,11,13H2,(H,20,24)
• InChIKey: OGUVSRYSDCPXCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.731945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7422545
• LogD (pH = 7.4): 2.8333616
• Log P: 2.8347106
• 摩尔折射率: 104.4782 cm^3
• 极化性: 35.408386 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.98
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7