1-(cyclohexylmethyl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 474524
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CCNC(=O)c1nnn(c1)CC1CCCCC1
• InChI: InChI=1S/C18H26N6O/c1-13-10-14(2)21-17(20-13)8-9-19-18(25)16-12-24(23-22-16)11-15-6-4-3-5-7-15/h10,12,15H,3-9,11H2,1-2H3,(H,19,25)
• InChIKey: JNGJOJXQPOJJBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.726247
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0843413
• LogD (pH = 7.4): 2.0850716
• Log P: 2.0851
• 摩尔折射率: 107.3365 cm^3
• 极化性: 36.219715 Å^3
• 极化表面积: 85.59 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: 6
• 质子供体: 1
• Log P: 2.01
• LOG S: -5.54
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6