3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 711302
• 分子式: C21H26ClN5
• 平均质量: 383.91764
• 单一同位素质量: 383.18767354
• SMILES: c1(c(nn(c1)CC)C)CN1CC(c2c(c3ccc(cc3)Cl)cn[nH]2)CCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCCC(C1)c1[nH]ncc1c1ccc(cc1)Cl)C
• InChI: InChI=1S/C21H26ClN5/c1-3-27-14-18(15(2)25-27)13-26-10-4-5-17(12-26)21-20(11-23-24-21)16-6-8-19(22)9-7-16/h6-9,11,14,17H,3-5,10,12-13H2,1-2H3,(H,23,24)
• InChIKey: OSEJPZYMTUIEGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.394527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35395592
• LogD (pH = 7.4): 1.9602718
• Log P: 3.5409281
• 摩尔折射率: 123.1139 cm^3
• 极化性: 43.484055 Å^3
• 极化表面积: 49.74 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: 4
• 质子供体: 1
• Log P: 3.8
• LOG S: -5.9
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4