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

• ChemBase编号: 347249
• 分子式: C25H18F3N5O3
• 平均质量: 493.4373296
• 单一同位素质量: 493.13617412
• SMILES: n1(c(c(cn1)C(=O)NCc1cc(c(c(c1)F)F)F)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)NCc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C25H18F3N5O3/c26-17-7-13(8-18(27)22(17)28)10-30-24(34)16-11-31-33(23(16)14-1-2-14)25-29-6-5-19(32-25)15-3-4-20-21(9-15)36-12-35-20/h3-9,11,14H,1-2,10,12H2,(H,30,34)
• InChIKey: PKDXIUPCANIKGL-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-[(3,4,5-trifluorophenyl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-N-(3,4,5-trifluorobenzyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.412362
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.320868
• LogD (pH = 7.4): 4.3208747
• Log P: 4.320875
• 摩尔折射率: 123.1411 cm^3
• 极化性: 46.47938 Å^3
• 极化表面积: 91.16 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: 7
• 质子供体: 1
• Log P: 3.64
• LOG S: -7.34
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6