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

• ChemBase编号: 641599
• 分子式: C24H23FN6O
• 平均质量: 430.4774232
• 单一同位素质量: 430.19173761
• SMILES: n1(c(c(cn1)C(=O)NCCc1ccncc1)C(C)C)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C(C)C)c1nccc(n1)c1ccccc1F)NCCc1ccncc1
• InChI: InChI=1S/C24H23FN6O/c1-16(2)22-19(23(32)27-13-9-17-7-11-26-12-8-17)15-29-31(22)24-28-14-10-21(30-24)18-5-3-4-6-20(18)25/h3-8,10-12,14-16H,9,13H2,1-2H3,(H,27,32)
• InChIKey: KXGTWTMOQQBGQR-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-[2-(pyridin-4-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-isopropyl-N-[2-(pyridin-4-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-isopropyl-N-[2-(4-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.505099
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.83065
• LogD (pH = 7.4): 3.9452157
• Log P: 3.9469523
• 摩尔折射率: 121.3417 cm^3
• 极化性: 46.222847 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.97
• LOG S: -6.52
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6