1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-methyl-N-[(6-methylpyridin-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 650469
• 分子式: C23H20N6O3
• 平均质量: 428.4433
• 单一同位素质量: 428.15968853
• SMILES: n1(c(c(cn1)C(=O)NCc1nc(ccc1)C)C)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: Cc1cccc(n1)CNC(=O)c1cnn(c1C)c1nccc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H20N6O3/c1-14-4-3-5-17(27-14)11-25-22(30)18-12-26-29(15(18)2)23-24-9-8-19(28-23)16-6-7-20-21(10-16)32-13-31-20/h3-10,12H,11,13H2,1-2H3,(H,25,30)
• InChIKey: FJFONHUPNXMSEH-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-[(6-methylpyridin-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-[(6-methylpyridin-2-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-methyl-N-[(6-methyl-2-pyridinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.437763
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.3778126
• LogD (pH = 7.4): 2.462965
• Log P: 2.4641695
• 摩尔折射率: 117.2109 cm^3
• 极化性: 45.273468 Å^3
• 极化表面积: 104.05 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: 2.21
• LOG S: -5.71
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 5