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

• ChemBase编号: 659602
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(C(=O)N2CC(c3n(CC4CC4)ccn3)CCC2)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1CCCC(C1)c1nccn1CC1CC1)C
• InChI: InChI=1S/C20H29N5O/c1-4-25-15(3)18(14(2)22-25)20(26)24-10-5-6-17(13-24)19-21-9-11-23(19)12-16-7-8-16/h9,11,16-17H,4-8,10,12-13H2,1-3H3
• InChIKey: QKRRSVIOFOZWLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1542028
• LogD (pH = 7.4): 1.7925063
• Log P: 1.8212954
• 摩尔折射率: 114.1994 cm^3
• 极化性: 38.551792 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.94
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5