1-(5-methyl-1H-pyrazole-3-carbonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 628993
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(C(=O)N2C(C(=O)Nc3cc(n4nccc4)ccc3)CCC2)n[nH]c(c1)C
• Canonical SMILES: O=C(C1CCCN1C(=O)c1n[nH]c(c1)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H20N6O2/c1-13-11-16(23-22-13)19(27)24-9-3-7-17(24)18(26)21-14-5-2-6-15(12-14)25-10-4-8-20-25/h2,4-6,8,10-12,17H,3,7,9H2,1H3,(H,21,26)(H,22,23)
• InChIKey: DLFBAHJJGVBLKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1H-pyrazole-3-carbonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(5-methyl-1H-pyrazole-3-carbonyl)-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 10.83998
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7766272
• LogD (pH = 7.4): 1.7765368
• Log P: 1.7766913
• 摩尔折射率: 103.4048 cm^3
• 极化性: 38.103523 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.9
• LOG S: -5.71
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4