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

• ChemBase编号: 847138
• 分子式: C25H19F2N5O3
• 平均质量: 475.4468664
• 单一同位素质量: 475.14559593
• SMILES: n1(c(c(cn1)C(=O)NCc1cc(c(cc1)F)F)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C25H19F2N5O3/c26-18-5-1-14(9-19(18)27)11-29-24(33)17-12-30-32(23(17)15-2-3-15)25-28-8-7-20(31-25)16-4-6-21-22(10-16)35-13-34-21/h1,4-10,12,15H,2-3,11,13H2,(H,29,33)
• InChIKey: IVYHROPJTVKSBO-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-difluorophenyl)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-difluorophenyl)methyl]pyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-N-(3,4-difluorobenzyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.439488
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.1781664
• LogD (pH = 7.4): 4.1781726
• Log P: 4.178173
• 摩尔折射率: 122.9247 cm^3
• 极化性: 46.736626 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: 3.57
• LOG S: -7.01
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6