5-cyclopropyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N-[3-(pyridin-4-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 419624
• 分子式: C25H23FN6O
• 平均质量: 442.4881232
• 单一同位素质量: 442.19173761
• SMILES: n1(c(c(cn1)C(=O)NCCCc1ccncc1)C1CC1)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1F)NCCCc1ccncc1
• InChI: InChI=1S/C25H23FN6O/c26-21-6-2-1-5-19(21)22-11-15-29-25(31-22)32-23(18-7-8-18)20(16-30-32)24(33)28-12-3-4-17-9-13-27-14-10-17/h1-2,5-6,9-11,13-16,18H,3-4,7-8,12H2,(H,28,33)
• InChIKey: DXMYFBXIFIWNQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N-[3-(pyridin-4-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N-[3-(pyridin-4-yl)propyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2-fluorophenyl)-2-pyrimidinyl]-N-[3-(4-pyridinyl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.49173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.811088
• LogD (pH = 7.4): 3.9260514
• Log P: 3.9277952
• 摩尔折射率: 124.1405 cm^3
• 极化性: 47.336563 Å^3
• 极化表面积: 85.59 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: 6
• 质子供体: 1
• Log P: 2.87
• LOG S: -7.14
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 8