3-(1-methyl-1H-pyrrol-2-yl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 376334
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NC(c1c(C)cccc1)c1ccncc1
• Canonical SMILES: Cc1ccccc1C(c1ccncc1)NC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C22H21N5O/c1-15-6-3-4-7-17(15)21(16-9-11-23-12-10-16)24-22(28)19-14-18(25-26-19)20-8-5-13-27(20)2/h3-14,21H,1-2H3,(H,24,28)(H,25,26)
• InChIKey: NLLSUZHTFTUCEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2-methylphenyl)(pyridin-4-yl)methyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(2-methylphenyl)(4-pyridinyl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.364384
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2264988
• LogD (pH = 7.4): 3.3267102
• Log P: 3.3328466
• 摩尔折射率: 109.6749 cm^3
• 极化性: 42.29326 Å^3
• 极化表面积: 75.6 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: 2.57
• LOG S: -2.8
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5