4-(1H-imidazol-2-yl)-1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase编号: 496682
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1(ncc(c1)CN1CCC(c2ncc[nH]2)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C19H23N5/c1-15-3-2-4-18(11-15)24-14-16(12-22-24)13-23-9-5-17(6-10-23)19-20-7-8-21-19/h2-4,7-8,11-12,14,17H,5-6,9-10,13H2,1H3,(H,20,21)
• InChIKey: YNLMNVFZDJFVSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.589823
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5449594
• LogD (pH = 7.4): 1.7512145
• Log P: 2.7881794
• 摩尔折射率: 97.1953 cm^3
• 极化性: 37.364567 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 2.01
• LOG S: -2.25
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4