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

• ChemBase编号: 371225
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: C1(C(=O)N2CCC(c3c(c4cc(ccc4)C)cn[nH]3)CC2)(CC1)Cn1cncc1
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C1(CC1)Cn1cncc1
• InChI: InChI=1S/C23H27N5O/c1-17-3-2-4-19(13-17)20-14-25-26-21(20)18-5-10-28(11-6-18)22(29)23(7-8-23)15-27-12-9-24-16-27/h2-4,9,12-14,16,18H,5-8,10-11,15H2,1H3,(H,25,26)
• InChIKey: CEPIYTALBXHYAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.289851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.115185
• LogD (pH = 7.4): 2.5795572
• Log P: 2.6471994
• 摩尔折射率: 114.1873 cm^3
• 极化性: 44.431736 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: 2.67
• LOG S: -4.32
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5