1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(4-ethyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 463654
• 分子式: C18H29N5
• 平均质量: 315.45636
• 单一同位素质量: 315.24229595
• SMILES: n1c(c[nH]c1CCCC)CN1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)c1[nH]ncc1CC
• InChI: InChI=1S/C18H29N5/c1-3-5-6-17-19-12-16(21-17)13-23-9-7-15(8-10-23)18-14(4-2)11-20-22-18/h11-12,15H,3-10,13H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: CNSXWKZTKZYGNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(4-ethyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(4-ethyl-2H-pyrazol-3-yl)piperidine
• 别名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(4-ethyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 13.2839985
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.95533466
• LogD (pH = 7.4): 2.5360603
• Log P: 2.965793
• 摩尔折射率: 95.3726 cm^3
• 极化性: 36.20474 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.93
• LOG S: -2.14
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 7