4-({2-[1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 850359
• 分子式: C20H23ClN6O
• 平均质量: 398.88922
• 单一同位素质量: 398.16218707
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CC(c2n(ccn2)Cc2ccncc2)CCC1
• Canonical SMILES: O=C(c1nn(c(c1Cl)C)C)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H23ClN6O/c1-14-17(21)18(24-25(14)2)20(28)27-10-3-4-16(13-27)19-23-9-11-26(19)12-15-5-7-22-8-6-15/h5-9,11,16H,3-4,10,12-13H2,1-2H3
• InChIKey: CEZDCQLPGXWYGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 4-({2-[1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 4-[(2-{1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.133578
• LogD (pH = 7.4): 2.017555
• Log P: 2.0492358
• 摩尔折射率: 119.8058 cm^3
• 极化性: 40.78972 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.58
• LOG S: -1.3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4