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

• ChemBase编号: 342973
• 分子式: C25H25FN6O
• 平均质量: 444.5040032
• 单一同位素质量: 444.20738767
• SMILES: n1(c(c(cn1)C(=O)NCCCc1ccncc1)C(C)C)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C(C)C)c1nccc(n1)c1ccccc1F)NCCCc1ccncc1
• InChI: InChI=1S/C25H25FN6O/c1-17(2)23-20(24(33)28-12-5-6-18-9-13-27-14-10-18)16-30-32(23)25-29-15-11-22(31-25)19-7-3-4-8-21(19)26/h3-4,7-11,13-17H,5-6,12H2,1-2H3,(H,28,33)
• InChIKey: NVNYFYIZJFFSRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.509498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2748137
• LogD (pH = 7.4): 4.389777
• Log P: 4.391521
• 摩尔折射率: 125.9427 cm^3
• 极化性: 48.06389 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: 3.35
• LOG S: -6.94
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7