3-methyl-1-propyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 548432
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(C(=O)N[C@H]2CC[C@H](n3cnnc3)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C16H24N6O/c1-3-8-22-9-15(12(2)20-22)16(23)19-13-4-6-14(7-5-13)21-10-17-18-11-21/h9-11,13-14H,3-8H2,1-2H3,(H,19,23)/t13-,14-
• InChIKey: LPTZVZAGCXFHFS-HDJSIYSDSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-propyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-methyl-1-propyl-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]pyrazole-4-carboxamide
• 别名: 3-methyl-1-propyl-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.603477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53485435
• LogD (pH = 7.4): 0.5352468
• Log P: 0.53525203
• 摩尔折射率: 101.3487 cm^3
• 极化性: 32.98213 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.33
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5