N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 487716
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1(c(nnc1)CNC(=O)c1nc(ncc1)C(C)C)C1CCCCC1
• Canonical SMILES: O=C(c1ccnc(n1)C(C)C)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C17H24N6O/c1-12(2)16-18-9-8-14(21-16)17(24)19-10-15-22-20-11-23(15)13-6-4-3-5-7-13/h8-9,11-13H,3-7,10H2,1-2H3,(H,19,24)
• InChIKey: HSUOMJDHKCVWOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-isopropylpyrimidine-4-carboxamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-isopropylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.805545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.69745
• LogD (pH = 7.4): 1.6975706
• Log P: 1.6975724
• 摩尔折射率: 93.1727 cm^3
• 极化性: 34.459633 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 1.97
• LOG S: -3.28
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5