1-(4-{1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-1H-pyrazole-4-carbonyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 858231
• 分子式: C24H24N6O4
• 平均质量: 460.48516
• 单一同位素质量: 460.18590328
• SMILES: c1(c(n(c2nc(c3cc4c(OCO4)cc3)ccn2)nc1)C1CC1)C(=O)N1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H24N6O4/c1-15(31)28-8-10-29(11-9-28)23(32)18-13-26-30(22(18)16-2-3-16)24-25-7-6-19(27-24)17-4-5-20-21(12-17)34-14-33-20/h4-7,12-13,16H,2-3,8-11,14H2,1H3
• InChIKey: QWMPQLZNVJFFOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-1H-pyrazole-4-carbonyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropylpyrazole-4-carbonyl}piperazin-1-yl)ethanone
• 别名: 2-{4-[(4-acetyl-1-piperazinyl)carbonyl]-5-cyclopropyl-1H-pyrazol-1-yl}-4-(1,3-benzodioxol-5-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.4659792
• LogD (pH = 7.4): 1.465986
• Log P: 1.4659861
• 摩尔折射率: 123.0973 cm^3
• 极化性: 47.483746 Å^3
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.87
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 4