2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxamide

• ChemBase编号: 639309
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(C(=O)N2CCC(c3c(cn[nH]3)c3ccccc3)CC2)CCC1)C(=O)N
• Canonical SMILES: O=C(C1CCCN1C(=O)N)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C20H25N5O2/c21-20(27)25-10-4-7-17(25)19(26)24-11-8-15(9-12-24)18-16(13-22-23-18)14-5-2-1-3-6-14/h1-3,5-6,13,15,17H,4,7-12H2,(H2,21,27)(H,22,23)
• InChIKey: VFDGYRCSBUADEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-[4-(4-phenyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxamide
• 别名: 2-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.276291
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8842443
• LogD (pH = 7.4): 0.8843099
• Log P: 0.8843108
• 摩尔折射率: 103.4862 cm^3
• 极化性: 40.433502 Å^3
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.39
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 3