3-cyclopropyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 418214
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NC(c1ncnn1C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1[nH]nc(c1)C1CC1)C
• InChI: InChI=1S/C15H22N6O/c1-9(2)6-12(14-16-8-17-21(14)3)18-15(22)13-7-11(19-20-13)10-4-5-10/h7-10,12H,4-6H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: UNOWRCOFFMCRFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.705386
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5446091
• LogD (pH = 7.4): 1.5426747
• Log P: 1.5447681
• 摩尔折射率: 95.7733 cm^3
• 极化性: 31.216726 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6