1-methyl-3-(2-methylpropyl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 611543
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCCn1nncc1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)NCCCn1ccnn1)C
• InChI: InChI=1S/C14H22N6O/c1-11(2)9-12-10-13(19(3)17-12)14(21)15-5-4-7-20-8-6-16-18-20/h6,8,10-11H,4-5,7,9H2,1-3H3,(H,15,21)
• InChIKey: HJDLNFDIKKFISS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4422035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8674863
• LogD (pH = 7.4): 0.8675807
• Log P: 0.86758196
• 摩尔折射率: 103.3968 cm^3
• 极化性: 30.107235 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.66
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7