4-(1-butyl-1H-imidazol-2-yl)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 705415
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCCC)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)c1cn(nc1C)CCC
• InChI: InChI=1S/C20H31N5O/c1-4-6-11-23-14-9-21-19(23)17-7-12-24(13-8-17)20(26)18-15-25(10-5-2)22-16(18)3/h9,14-15,17H,4-8,10-13H2,1-3H3
• InChIKey: GXBLFEWMDFKSQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-butyl-1H-imidazol-2-yl)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC传统名: 4-(1-butylimidazol-2-yl)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidine
• 别名: 4-(1-butyl-1H-imidazol-2-yl)-1-[(3-methyl-1-propyl-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): 1.8501037
• LogD (pH = 7.4): 2.5010097
• Log P: 2.5316708
• 摩尔折射率: 115.6593 cm^3
• 极化性: 39.354336 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.57
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7