3-methyl-N-{2-[(pyridin-2-ylmethyl)carbamoyl]phenyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 520571
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1([nH]nc(c1)C)C(=O)Nc1c(C(=O)NCc2ncccc2)cccc1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)Nc1ccccc1C(=O)NCc1ccccn1
• InChI: InChI=1S/C18H17N5O2/c1-12-10-16(23-22-12)18(25)21-15-8-3-2-7-14(15)17(24)20-11-13-6-4-5-9-19-13/h2-10H,11H2,1H3,(H,20,24)(H,21,25)(H,22,23)
• InChIKey: HEUWEVGQLDUYFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{2-[(pyridin-2-ylmethyl)carbamoyl]phenyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-{2-[(pyridin-2-ylmethyl)carbamoyl]phenyl}-2H-pyrazole-3-carboxamide
• 别名: 3-methyl-N-(2-{[(pyridin-2-ylmethyl)amino]carbonyl}phenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.566223
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7151672
• LogD (pH = 7.4): 1.730163
• Log P: 1.7332748
• 摩尔折射率: 95.6565 cm^3
• 极化性: 34.896534 Å^3
• 极化表面积: 99.77 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: 3
• Log P: 1.82
• LOG S: -1.9
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5