1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazine

• ChemBase编号: 688773
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H26N4O3/c1-3-4-16-12-17(22(2)21-16)20(25)24-9-7-23(8-10-24)13-15-5-6-18-19(11-15)27-14-26-18/h5-6,11-12H,3-4,7-10,13-14H2,1-2H3
• InChIKey: UVGMBBKPGZSMAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(2-methyl-5-propylpyrazole-3-carbonyl)piperazine
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.410338
• LogD (pH = 7.4): 2.0701535
• Log P: 2.0904002
• 摩尔折射率: 113.9597 cm^3
• 极化性: 39.257504 Å^3
• 极化表面积: 59.83 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: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.77
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5