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

• ChemBase编号: 493602
• 分子式: C24H21FN6O
• 平均质量: 428.4615432
• 单一同位素质量: 428.17608754
• SMILES: n1(c(c(cn1)C(=O)NCCc1cnccc1)C1CC1)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1F)NCCc1cccnc1
• InChI: InChI=1S/C24H21FN6O/c25-20-6-2-1-5-18(20)21-10-13-28-24(30-21)31-22(17-7-8-17)19(15-29-31)23(32)27-12-9-16-4-3-11-26-14-16/h1-6,10-11,13-15,17H,7-9,12H2,(H,27,32)
• InChIKey: LAXQPTFBEPSJLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.487319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3923283
• LogD (pH = 7.4): 3.4819205
• Log P: 3.4832265
• 摩尔折射率: 119.5395 cm^3
• 极化性: 45.49638 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: 2.49
• LOG S: -6.73
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7