1-(4-chloro-1H-pyrazole-3-carbonyl)-4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 606201
• 分子式: C18H17ClFN5O
• 平均质量: 373.8118832
• 单一同位素质量: 373.11056609
• SMILES: c1(C(=O)N2CCC(c3c(c4cc(F)ccc4)cn[nH]3)CC2)c(c[nH]n1)Cl
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1n[nH]cc1Cl
• InChI: InChI=1S/C18H17ClFN5O/c19-15-10-22-24-17(15)18(26)25-6-4-11(5-7-25)16-14(9-21-23-16)12-2-1-3-13(20)8-12/h1-3,8-11H,4-7H2,(H,21,23)(H,22,24)
• InChIKey: NEYKANFRRPTMOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1H-pyrazole-3-carbonyl)-4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-(4-chloro-1H-pyrazole-3-carbonyl)-4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-[(4-chloro-1H-pyrazol-3-yl)carbonyl]-4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.119666
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7725887
• LogD (pH = 7.4): 2.771843
• Log P: 2.772665
• 摩尔折射率: 98.8301 cm^3
• 极化性: 37.41048 Å^3
• 极化表面积: 77.67 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.98
• 极化表面积: 77.67 Å^2