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

• ChemBase编号: 414506
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC(c1ncnn1C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C16H26N6O/c1-10(2)7-13(15-17-9-18-22(15)6)19-16(23)14-8-12(11(3)4)20-21(14)5/h8-11,13H,7H2,1-6H3,(H,19,23)
• InChIKey: YBPVNJBADCRNOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-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: 12.944585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1320534
• LogD (pH = 7.4): 2.1321676
• Log P: 2.13217
• 摩尔折射率: 112.7915 cm^3
• 极化性: 33.691566 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 2.07
• LOG S: -3.29
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6