4-(2-methoxyphenyl)-2-methyl-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazine

• ChemBase编号: 662106
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(c(nn(c1)CCC)C)CN1C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: CCCn1nc(c(c1)CN1CCN(CC1C)c1ccccc1OC)C
• InChI: InChI=1S/C20H30N4O/c1-5-10-24-15-18(17(3)21-24)14-22-11-12-23(13-16(22)2)19-8-6-7-9-20(19)25-4/h6-9,15-16H,5,10-14H2,1-4H3
• InChIKey: OSQSTEOEWKIFTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenyl)-2-methyl-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazine
• IUPAC传统名: 4-(2-methoxyphenyl)-2-methyl-1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazine
• 别名: 4-(2-methoxyphenyl)-2-methyl-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4118817
• LogD (pH = 7.4): 3.0261981
• Log P: 3.3503468
• 摩尔折射率: 114.7988 cm^3
• 极化性: 39.443604 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.49
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6