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

• ChemBase编号: 518694
• 分子式: C23H20N6O4
• 平均质量: 444.4427
• 单一同位素质量: 444.15460315
• SMILES: c1(c(n(c2nc(c3cc4c(OCO4)cc3)ccn2)nc1)C1CC1)C(=O)N(Cc1nocc1)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)Cc1nocc1
• InChI: InChI=1S/C23H20N6O4/c1-28(12-16-7-9-33-27-16)22(30)17-11-25-29(21(17)14-2-3-14)23-24-8-6-18(26-23)15-4-5-19-20(10-15)32-13-31-19/h4-11,14H,2-3,12-13H2,1H3
• InChIKey: SYPVWPQAWKGIKI-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-methyl-N-(1,2-oxazol-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-methyl-N-(1,2-oxazol-3-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-N-(3-isoxazolylmethyl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.5624557
• LogD (pH = 7.4): 2.5624626
• Log P: 2.5624626
• 摩尔折射率: 118.3084 cm^3
• 极化性: 45.218094 Å^3
• 极化表面积: 108.4 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: 0
• Log P: 1.74
• LOG S: -3.86
• 极化表面积: 108.4 Å^2
• 可自由旋转的化学键: 6