1-[(3-methoxyphenyl)methyl]-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine

• ChemBase编号: 735366
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(Cc2cc(OC)ccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)c1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C21H27N5O/c1-15-12-20(26-21(22-15)16(2)17(3)23-26)25-10-8-24(9-11-25)14-18-6-5-7-19(13-18)27-4/h5-7,12-13H,8-11,14H2,1-4H3
• InChIKey: JHXWNPOOMMOFSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• 别名: 7-[4-(3-methoxybenzyl)piperazin-1-yl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidine

理论计算性质

Provided by Chembridge

• LOG S: -3.58
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.19

JChem

• 摩尔折射率: 118.8056 cm^3
• 极化性: 40.921513 Å^3
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1068275
• LogD (pH = 7.4): 2.7189734
• Log P: 3.0403907