1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 763559
• 分子式: C18H28ClN5
• 平均质量: 349.90142
• 单一同位素质量: 349.2033236
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCCCC1CCn1ccnc1C)Cl)C
• InChI: InChI=1S/C18H28ClN5/c1-4-17-16(18(19)22(3)21-17)13-24-10-6-5-7-15(24)8-11-23-12-9-20-14(23)2/h9,12,15H,4-8,10-11,13H2,1-3H3
• InChIKey: BVDGIURJYNXOGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9019169
• LogD (pH = 7.4): 1.4396195
• Log P: 2.4935486
• 摩尔折射率: 110.5872 cm^3
• 极化性: 38.025173 Å^3
• 极化表面积: 38.88 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.87
• 极化表面积: 38.88 Å^2