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

• ChemBase编号: 819851
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c(n[nH]c1)c1cc(ccc1)C)C(=O)NCc1c(nccc1)N(C)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C19H21N5O/c1-13-6-4-7-14(10-13)17-16(12-22-23-17)19(25)21-11-15-8-5-9-20-18(15)24(2)3/h4-10,12H,11H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: SWMUBTRZVIOYPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.924039
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3616102
• LogD (pH = 7.4): 3.0778618
• Log P: 3.1075454
• 摩尔折射率: 100.7237 cm^3
• 极化性: 38.052883 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.97
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5