3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(1H-pyrazol-1-yl)benzoyl]piperidine

• ChemBase编号: 317338
• 分子式: C24H21F2N5O
• 平均质量: 433.4532464
• 单一同位素质量: 433.17141676
• SMILES: c1(c(C2CN(C(=O)c3cc(n4nccc4)ccc3)CCC2)[nH]nc1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)N1CCCC(C1)c1[nH]ncc1c1ccc(c(c1)F)F
• InChI: InChI=1S/C24H21F2N5O/c25-21-8-7-16(13-22(21)26)20-14-27-29-23(20)18-5-2-10-30(15-18)24(32)17-4-1-6-19(12-17)31-11-3-9-28-31/h1,3-4,6-9,11-14,18H,2,5,10,15H2,(H,27,29)
• InChIKey: NQCVSIQXIJPTSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(1H-pyrazol-1-yl)benzoyl]piperidine
• IUPAC传统名: 3-[4-(3,4-difluorophenyl)-2H-pyrazol-3-yl]-1-[3-(pyrazol-1-yl)benzoyl]piperidine
• 别名: 3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(1H-pyrazol-1-yl)benzoyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.0851145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7485406
• LogD (pH = 7.4): 3.7486618
• Log P: 3.7486632
• 摩尔折射率: 119.1892 cm^3
• 极化性: 45.369995 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -7.58
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4