2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrrolidine-1-carboxamide

• ChemBase编号: 699462
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: N1(C(C(=O)N2CCC(c3c(c4cc(F)ccc4)cn[nH]3)CC2)CCC1)C(=O)N
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C1CCCN1C(=O)N
• InChI: InChI=1S/C20H24FN5O2/c21-15-4-1-3-14(11-15)16-12-23-24-18(16)13-6-9-25(10-7-13)19(27)17-5-2-8-26(17)20(22)28/h1,3-4,11-13,17H,2,5-10H2,(H2,22,28)(H,23,24)
• InChIKey: JEBLOXQHSNIZSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.97601
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.026947
• LogD (pH = 7.4): 1.0270118
• Log P: 1.0270127
• 摩尔折射率: 103.7026 cm^3
• 极化性: 40.110306 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: 0.63
• LOG S: -2.55
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 3