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

• ChemBase编号: 741797
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: C1(C(=O)N2CCC(c3c(c4cc(F)ccc4)cn[nH]3)CC2)(CC1)C(=O)N
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C19H21FN4O2/c20-14-3-1-2-13(10-14)15-11-22-23-16(15)12-4-8-24(9-5-12)18(26)19(6-7-19)17(21)25/h1-3,10-12H,4-9H2,(H2,21,25)(H,22,23)
• InChIKey: GHNFSKCNQIDGBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.977385
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3449064
• LogD (pH = 7.4): 1.3449713
• Log P: 1.3449723
• 摩尔折射率: 95.479 cm^3
• 极化性: 37.126583 Å^3
• 极化表面积: 92.08 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: 3
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.55
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 4