N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 690319
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1cccn1C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H20N6O/c1-24-10-4-8-19(24)17-13-18(23-22-17)20(27)25(2)14-15-6-3-7-16(12-15)26-11-5-9-21-26/h3-13H,14H2,1-2H3,(H,22,23)
• InChIKey: RNLGDTQUTCHRMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.346984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.562224
• LogD (pH = 7.4): 2.5575917
• Log P: 2.562352
• 摩尔折射率: 105.7662 cm^3
• 极化性: 40.750206 Å^3
• 极化表面积: 71.74 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: 1
• Log P: 1.06
• LOG S: -2.73
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 5