1-(6-methylpyridine-3-carbonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 634349
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: N1(C(=O)c2cnc(cc2)C)C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)c1ccc(nc1)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H21N5O2/c1-15-8-9-16(14-22-15)21(28)25-11-3-7-19(25)20(27)24-17-5-2-6-18(13-17)26-12-4-10-23-26/h2,4-6,8-10,12-14,19H,3,7,11H2,1H3,(H,24,27)
• InChIKey: UXXPGFUYVVZFRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methylpyridine-3-carbonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(6-methylpyridine-3-carbonyl)-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(6-methyl-3-pyridinyl)carbonyl]-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.144235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7723151
• LogD (pH = 7.4): 1.8004215
• Log P: 1.8007934
• 摩尔折射率: 107.3743 cm^3
• 极化性: 40.37557 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 2.29
• LOG S: -5.54
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4