1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 636055
• 分子式: C17H24ClN5O2
• 平均质量: 365.85776
• 单一同位素质量: 365.16185271
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C17H24ClN5O2/c1-12-14(18)15(20-21(12)2)17(24)23-7-4-5-13(11-23)16-19-6-8-22(16)9-10-25-3/h6,8,13H,4-5,7,9-11H2,1-3H3
• InChIKey: XNPNDBBJMTUHSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8368564
• LogD (pH = 7.4): 1.4676387
• Log P: 1.4954596
• 摩尔折射率: 108.3936 cm^3
• 极化性: 36.513966 Å^3
• 极化表面积: 65.18 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: 0.3
• LOG S: -3.43
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5