1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(4-chloro-3-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 760925
• 分子式: C18H26ClN5O
• 平均质量: 363.88494
• 单一同位素质量: 363.18258816
• SMILES: n1(nc(c(c1)Cl)C)CC(=O)N1CCC(c2n(ccn2)CCCC)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)Cn1cc(c(n1)C)Cl
• InChI: InChI=1S/C18H26ClN5O/c1-3-4-8-23-11-7-20-18(23)15-5-9-22(10-6-15)17(25)13-24-12-16(19)14(2)21-24/h7,11-12,15H,3-6,8-10,13H2,1-2H3
• InChIKey: OWKMALDCHIUDLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(4-chloro-3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(4-chloro-3-methylpyrazol-1-yl)ethanone
• 别名: 4-(1-butyl-1H-imidazol-2-yl)-1-[(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3952128
• LogD (pH = 7.4): 2.0461245
• Log P: 2.0767856
• 摩尔折射率: 110.0199 cm^3
• 极化性: 37.8875 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.38
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6