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

• ChemBase编号: 484160
• 分子式: C25H28N6O4
• 平均质量: 476.52762
• 单一同位素质量: 476.21720341
• SMILES: n1(c(c(cn1)C(=O)NCCCN1CCOCC1)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)NCCCN1CCOCC1
• InChI: InChI=1S/C25H28N6O4/c32-24(26-7-1-9-30-10-12-33-13-11-30)19-15-28-31(23(19)17-2-3-17)25-27-8-6-20(29-25)18-4-5-21-22(14-18)35-16-34-21/h4-6,8,14-15,17H,1-3,7,9-13,16H2,(H,26,32)
• InChIKey: COAWPCOOIFHZOV-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-(morpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[3-(morpholin-4-yl)propyl]pyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-N-[3-(4-morpholinyl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.491229
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.58655274
• LogD (pH = 7.4): 1.901804
• Log P: 2.0284
• 摩尔折射率: 129.8383 cm^3
• 极化性: 50.318386 Å^3
• 极化表面积: 103.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 2.0
• LOG S: -4.17
• 极化表面积: 103.63 Å^2
• 可自由旋转的化学键: 8