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

• ChemBase编号: 851152
• 分子式: C22H19N5O4
• 平均质量: 417.41736
• 单一同位素质量: 417.14370411
• SMILES: n1(c(c(cn1)C(=O)NCc1oc(cc1)C)C)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1cnn(c1C)c1nccc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H19N5O4/c1-13-3-5-16(31-13)10-24-21(28)17-11-25-27(14(17)2)22-23-8-7-18(26-22)15-4-6-19-20(9-15)30-12-29-19/h3-9,11H,10,12H2,1-2H3,(H,24,28)
• InChIKey: QBOBDFNIVMRPRB-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-methyl-N-[(5-methylfuran-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-methyl-N-[(5-methylfuran-2-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-methyl-N-[(5-methyl-2-furyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.38415
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7287986
• LogD (pH = 7.4): 2.7288074
• Log P: 2.728808
• 摩尔折射率: 112.8391 cm^3
• 极化性: 43.053165 Å^3
• 极化表面积: 104.3 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: 1
• Log P: 2.89
• LOG S: -5.56
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 5