4-(4-phenyl-1H-pyrazol-5-yl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine

• ChemBase编号: 453881
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: C1(C(=O)N2CCC(c3c(cn[nH]3)c3ccccc3)CC2)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1(CC1)Cn1cccn1)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H25N5O/c28-21(22(9-10-22)16-27-12-4-11-24-27)26-13-7-18(8-14-26)20-19(15-23-25-20)17-5-2-1-3-6-17/h1-6,11-12,15,18H,7-10,13-14,16H2,(H,23,25)
• InChIKey: OZTGEERLVHPFHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.28952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.456232
• LogD (pH = 7.4): 2.4564295
• Log P: 2.456432
• 摩尔折射率: 120.198 cm^3
• 极化性: 42.660324 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 2.59
• LOG S: -4.15
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5