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

• ChemBase编号: 533077
• 分子式: C23H22N6O4
• 平均质量: 446.45858
• 单一同位素质量: 446.17025321
• SMILES: c1(c(n(c2nc(c3cc4c(OCO4)cc3)ccn2)nc1)C1CC1)C(=O)N1CCN(C=O)CC1
• Canonical SMILES: O=CN1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H22N6O4/c30-13-27-7-9-28(10-8-27)22(31)17-12-25-29(21(17)15-1-2-15)23-24-6-5-18(26-23)16-3-4-19-20(11-16)33-14-32-19/h3-6,11-13,15H,1-2,7-10,14H2
• InChIKey: JSSAOLAHROJPRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-1H-pyrazole-4-carbonyl}piperazine-1-carbaldehyde
• IUPAC传统名: 4-{1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropylpyrazole-4-carbonyl}piperazine-1-carbaldehyde
• 别名: 4-({1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-1H-pyrazol-4-yl}carbonyl)-1-piperazinecarbaldehyde

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.4172804
• LogD (pH = 7.4): 1.4172873
• Log P: 1.4172875
• 摩尔折射率: 118.6068 cm^3
• 极化性: 45.64836 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: 1.1
• LOG S: -2.35
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 4