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

• ChemBase编号: 825519
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C20H21N7O/c1-26-10-5-8-19(26)17-12-18(25-24-17)20(28)23-16(15-6-3-2-4-7-15)9-11-27-14-21-13-22-27/h2-8,10,12-14,16H,9,11H2,1H3,(H,23,28)(H,24,25)
• InChIKey: GEAXHCUACBEVQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3690405
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9153324
• LogD (pH = 7.4): 1.9111173
• Log P: 1.9156455
• 摩尔折射率: 119.2099 cm^3
• 极化性: 41.02283 Å^3
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.8
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 7