3-(1-methyl-1H-pyrrol-2-yl)-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 540284
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NC(c1ccc(n2ncnc2)cc1)C
• Canonical SMILES: CC(c1ccc(cc1)n1cncn1)NC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C19H19N7O/c1-13(14-5-7-15(8-6-14)26-12-20-11-21-26)22-19(27)17-10-16(23-24-17)18-4-3-9-25(18)2/h3-13H,1-2H3,(H,22,27)(H,23,24)
• InChIKey: FVBPMVQZOJFBAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(1-methylpyrrol-2-yl)-N-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(1-methyl-1H-pyrrol-2-yl)-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.369345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0685654
• LogD (pH = 7.4): 2.064208
• Log P: 2.0687313
• 摩尔折射率: 104.4624 cm^3
• 极化性: 39.854664 Å^3
• 极化表面积: 93.42 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: 2
• Log P: 1.02
• LOG S: -2.71
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 5