2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 837990
• 分子式: C18H27ClN6O
• 平均质量: 378.89958
• 单一同位素质量: 378.19348719
• SMILES: n1(nc(c(c1)Cl)C)CC(=O)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)Cn1cc(c(n1)C)Cl)C
• InChI: InChI=1S/C18H27ClN6O/c1-14-16(19)12-25(21-14)13-17(26)24-7-4-5-15(11-24)18-20-6-8-23(18)10-9-22(2)3/h6,8,12,15H,4-5,7,9-11,13H2,1-3H3
• InChIKey: SBGBKIIAICKFHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-chloro-3-methylpyrazol-1-yl)-1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)ethanone
• 别名: 2-(2-{1-[(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

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: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5574846
• LogD (pH = 7.4): -0.6018726
• Log P: 0.9274385
• 摩尔折射率: 114.0114 cm^3
• 极化性: 39.41666 Å^3
• 极化表面积: 59.19 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.3
• 极化表面积: 59.19 Å^2