1-methyl-3-(2-methylpropyl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 778668
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1cn(nc1)CCC
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C16H25N5O/c1-5-6-21-11-13(10-18-21)9-17-16(22)15-8-14(7-12(2)3)19-20(15)4/h8,10-12H,5-7,9H2,1-4H3,(H,17,22)
• InChIKey: WDBJUKCCIDTOOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-(2-methylpropyl)-N-[(1-propylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.309777
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9904182
• LogD (pH = 7.4): 1.9905785
• Log P: 1.9905807
• 摩尔折射率: 109.9706 cm^3
• 极化性: 32.716072 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.76
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7