1-(1-methylcyclopropanecarbonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 719947
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)C2(CC2)C)C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C1(C)CC1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H22N4O2/c1-19(8-9-19)18(25)22-11-3-7-16(22)17(24)21-14-5-2-6-15(13-14)23-12-4-10-20-23/h2,4-6,10,12-13,16H,3,7-9,11H2,1H3,(H,21,24)
• InChIKey: SSHNTBUQSFVHHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.3686743
• LogD (pH = 7.4): 2.3687303
• Log P: 2.3687317
• 摩尔折射率: 96.1694 cm^3
• 极化性: 36.76801 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.151277
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 2.2
• LOG S: -4.28
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4