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

• ChemBase编号: 764648
• 分子式: C18H27ClN6O
• 平均质量: 378.89958
• 单一同位素质量: 378.19348719
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1nn(c(c1Cl)C)C)C
• InChI: InChI=1S/C18H27ClN6O/c1-13-15(19)16(21-23(13)4)18(26)25-8-5-6-14(12-25)17-20-7-9-24(17)11-10-22(2)3/h7,9,14H,5-6,8,10-12H2,1-4H3
• InChIKey: GBNYIDGNCHKAQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.923703
• LogD (pH = 7.4): 0.03177051
• Log P: 1.5610795
• 摩尔折射率: 115.3692 cm^3
• 极化性: 39.14844 Å^3
• 极化表面积: 59.19 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: 0
• Log P: 0.45
• LOG S: -2.35
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 5