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

• ChemBase编号: 694584
• 分子式: C25H19FN6O2
• 平均质量: 454.4557632
• 单一同位素质量: 454.1553521
• SMILES: n1(c(c(cn1)C(=O)NCCc1cnccc1)c1occc1)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1c1ccco1)c1nccc(n1)c1ccccc1F)NCCc1cccnc1
• InChI: InChI=1S/C25H19FN6O2/c26-20-7-2-1-6-18(20)21-10-13-29-25(31-21)32-23(22-8-4-14-34-22)19(16-30-32)24(33)28-12-9-17-5-3-11-27-15-17/h1-8,10-11,13-16H,9,12H2,(H,28,33)
• InChIKey: BBVOHJBRICNBHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.396093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3964767
• LogD (pH = 7.4): 3.486063
• Log P: 3.487369
• 摩尔折射率: 124.601 cm^3
• 极化性: 48.600555 Å^3
• 极化表面积: 98.73 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: 7
• 质子供体: 1
• Log P: 3.4
• LOG S: -6.77
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 7