1-[1-(1H-imidazol-1-ylmethyl)cyclopropanecarbonyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 355023
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: C1(C(=O)N2CC(c3c(c4ccc(cc4)C)cn[nH]3)CCC2)(CC1)Cn1cncc1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)C1(CC1)Cn1cncc1
• InChI: InChI=1S/C23H27N5O/c1-17-4-6-18(7-5-17)20-13-25-26-21(20)19-3-2-11-28(14-19)22(29)23(8-9-23)15-27-12-10-24-16-27/h4-7,10,12-13,16,19H,2-3,8-9,11,14-15H2,1H3,(H,25,26)
• InChIKey: HFIAYRALQNJPHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.406337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.156742
• LogD (pH = 7.4): 2.621114
• Log P: 2.6887562
• 摩尔折射率: 114.0885 cm^3
• 极化性: 44.430626 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: 2.69
• LOG S: -4.34
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5