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

• ChemBase编号: 624785
• 分子式: C24H28N6O4
• 平均质量: 464.51692
• 单一同位素质量: 464.21720341
• SMILES: n1(c(c(cn1)C(=O)NCC(N1CCOCC1)(C)C)C)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1ccc2c(c1)OCO2)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C24H28N6O4/c1-16-18(22(31)26-14-24(2,3)29-8-10-32-11-9-29)13-27-30(16)23-25-7-6-19(28-23)17-4-5-20-21(12-17)34-15-33-20/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,26,31)
• InChIKey: DROMIYRQSXOYST-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-[2-methyl-2-(morpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-methyl-N-[2-methyl-2-(morpholin-4-yl)propyl]pyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-methyl-N-[2-methyl-2-(4-morpholinyl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.565886
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.2394906
• LogD (pH = 7.4): 2.1948195
• Log P: 2.2418225
• 摩尔折射率: 126.8365 cm^3
• 极化性: 49.20472 Å^3
• 极化表面积: 103.63 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: 2.36
• LOG S: -3.64
• 极化表面积: 103.63 Å^2
• 可自由旋转的化学键: 6