2-{4-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-methyl-1H-pyrazol-1-yl}-4-(thiophen-2-yl)pyrimidine

• ChemBase编号: 851791
• 分子式: C25H24N6O3S
• 平均质量: 488.56146
• 单一同位素质量: 488.16305966
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C)C(=O)N1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1cccs1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H24N6O3S/c1-17-19(14-27-31(17)25-26-7-6-20(28-25)23-3-2-12-35-23)24(32)30-10-8-29(9-11-30)15-18-4-5-21-22(13-18)34-16-33-21/h2-7,12-14H,8-11,15-16H2,1H3
• InChIKey: CTTIXRBQVDNWGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-methyl-1H-pyrazol-1-yl}-4-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 2-{4-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl}-4-(thiophen-2-yl)pyrimidine
• 别名: 2-(4-{[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbonyl}-5-methyl-1H-pyrazol-1-yl)-4-(2-thienyl)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.661243
• LogD (pH = 7.4): 3.2980618
• Log P: 3.3169436
• 摩尔折射率: 133.1352 cm^3
• 极化性: 51.246838 Å^3
• 极化表面积: 85.61 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: 8
• 质子供体: 0
• Log P: 3.62
• LOG S: -3.89
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 5