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

• ChemBase编号: 749528
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1c(Oc2ccccc2)nccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C21H19N5O2/c1-26-12-6-10-19(26)17-13-18(25-24-17)20(27)23-14-15-7-5-11-22-21(15)28-16-8-3-2-4-9-16/h2-13H,14H2,1H3,(H,23,27)(H,24,25)
• InChIKey: HDHKTBOAHLRMBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.372422
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1297963
• LogD (pH = 7.4): 3.1254387
• Log P: 3.1299298
• 摩尔折射率: 106.9052 cm^3
• 极化性: 41.25453 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.4
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6