3-{[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 523645
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C(=O)N2CC(Cc3cc(C(=O)N)ccc3)CC2)cc(n[nH]1)C1CC1
• Canonical SMILES: NC(=O)c1cccc(c1)CC1CCN(C1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C19H22N4O2/c20-18(24)15-3-1-2-12(9-15)8-13-6-7-23(11-13)19(25)17-10-16(21-22-17)14-4-5-14/h1-3,9-10,13-14H,4-8,11H2,(H2,20,24)(H,21,22)
• InChIKey: FWCYWGHIOWZXCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 3-{[1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3-({1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.687283
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6062552
• LogD (pH = 7.4): 1.6041912
• Log P: 1.606373
• 摩尔折射率: 96.2724 cm^3
• 极化性: 35.61058 Å^3
• 极化表面积: 92.08 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: 3
• 质子供体: 2
• Log P: 0.38
• LOG S: -1.99
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 5