N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 743207
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCc1c(nccc1)N(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCc1cccnc1N(C)C
• InChI: InChI=1S/C15H21N5O/c1-11(2)20-10-13(9-18-20)15(21)17-8-12-6-5-7-16-14(12)19(3)4/h5-7,9-11H,8H2,1-4H3,(H,17,21)
• InChIKey: PNFYYJMYJMFPMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1-isopropylpyrazole-4-carboxamide
• 别名: N-{[2-(dimethylamino)-3-pyridinyl]methyl}-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.340878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7121907
• LogD (pH = 7.4): 1.4296349
• Log P: 1.4581072
• 摩尔折射率: 95.3017 cm^3
• 极化性: 30.781914 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -4.22
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3