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

• ChemBase编号: 350306
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1ccc(n2nccc2)cc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCc1ccc(cc1)n1cccn1)C)C
• InChI: InChI=1S/C19H23N5O/c1-14(2)11-16-12-18(23(3)22-16)19(25)20-13-15-5-7-17(8-6-15)24-10-4-9-21-24/h4-10,12,14H,11,13H2,1-3H3,(H,20,25)
• InChIKey: IWFBMYDZBNRGJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.453254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7690642
• LogD (pH = 7.4): 2.769207
• Log P: 2.7692087
• 摩尔折射率: 110.1563 cm^3
• 极化性: 37.530624 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.76
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6