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

• ChemBase编号: 631352
• 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)NCCc1ncccc1)C1CC1)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: Fc1ccccc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C24H21FN6O/c25-20-7-2-1-6-18(20)21-11-14-28-24(30-21)31-22(16-8-9-16)19(15-29-31)23(32)27-13-10-17-5-3-4-12-26-17/h1-7,11-12,14-16H,8-10,13H2,(H,27,32)
• InChIKey: GQPLNBQHMIXMNU-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-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N-[2-(pyridin-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2-fluorophenyl)-2-pyrimidinyl]-N-[2-(2-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.48655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4690464
• LogD (pH = 7.4): 3.5124648
• Log P: 3.5130498
• 摩尔折射率: 118.9617 cm^3
• 极化性: 45.496876 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: -6.98
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7