1-(2,4-dimethyl-6-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}phenyl)-1H-pyrazole

• ChemBase编号: 788500
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: c1(c(n2nccc2)c(cc(c1)C)C)CN1CC2N(CC1)CCC2
• Canonical SMILES: Cc1cc(CN2CCN3C(C2)CCC3)c(c(c1)C)n1cccn1
• InChI: InChI=1S/C19H26N4/c1-15-11-16(2)19(23-8-4-6-20-23)17(12-15)13-21-9-10-22-7-3-5-18(22)14-21/h4,6,8,11-12,18H,3,5,7,9-10,13-14H2,1-2H3
• InChIKey: RDPUJGYHFOPFNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethyl-6-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}phenyl)-1H-pyrazole
• IUPAC传统名: 1-(2-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-4,6-dimethylphenyl)pyrazole
• 别名: 2-[3,5-dimethyl-2-(1H-pyrazol-1-yl)benzyl]octahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.101175316
• LogD (pH = 7.4): 0.95058894
• Log P: 3.339988
• 摩尔折射率: 96.3061 cm^3
• 极化性: 37.30134 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.47
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3