1-methyl-3-(2-methylpropyl)-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 501905
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCNc1cnccc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCCNc1cccnc1)C)C
• InChI: InChI=1S/C16H23N5O/c1-12(2)9-14-10-15(21(3)20-14)16(22)19-8-7-18-13-5-4-6-17-11-13/h4-6,10-12,18H,7-9H2,1-3H3,(H,19,22)
• InChIKey: VVHZJTHYEQKIBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-(2-methylpropyl)-N-[2-(pyridin-3-ylamino)ethyl]pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-[2-(pyridin-3-ylamino)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.425341
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7391966
• LogD (pH = 7.4): 1.0103611
• Log P: 1.0157437
• 摩尔折射率: 99.3079 cm^3
• 极化性: 32.547554 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 2.43
• LOG S: -3.47
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7