1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 454833
• 分子式: C23H20N6O4
• 平均质量: 444.4427
• 单一同位素质量: 444.15460315
• SMILES: n1(c(c(cn1)C(=O)NCc1onc(c1)C)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: Cc1noc(c1)CNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H20N6O4/c1-13-8-16(33-28-13)10-25-22(30)17-11-26-29(21(17)14-2-3-14)23-24-7-6-18(27-23)15-4-5-19-20(9-15)32-12-31-19/h4-9,11,14H,2-3,10,12H2,1H3,(H,25,30)
• InChIKey: FSDDZQVIRRLRDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-N-[(3-methyl-5-isoxazolyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.165547
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.3086746
• LogD (pH = 7.4): 2.308685
• Log P: 2.308686
• 摩尔折射率: 118.4029 cm^3
• 极化性: 45.140575 Å^3
• 极化表面积: 117.19 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: 9
• 质子供体: 1
• Log P: 1.6
• LOG S: -5.82
• 极化表面积: 117.19 Å^2
• 可自由旋转的化学键: 6