5-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-(2-methylpropyl)-1H-pyrazole

• ChemBase编号: 617869
• 分子式: C20H21F2N5O
• 平均质量: 385.4104464
• 单一同位素质量: 385.17141676
• SMILES: c12c(n[nH]c2CCN(C(=O)c2[nH]nc(c2)CC(C)C)C1)c1cc(c(cc1)F)F
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C20H21F2N5O/c1-11(2)7-13-9-18(25-23-13)20(28)27-6-5-17-14(10-27)19(26-24-17)12-3-4-15(21)16(22)8-12/h3-4,8-9,11H,5-7,10H2,1-2H3,(H,23,25)(H,24,26)
• InChIKey: NJSSTIKRAIPJMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-(2-methylpropyl)-1H-pyrazole
• IUPAC传统名: 3-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(2-methylpropyl)-2H-pyrazole
• 别名: 3-(3,4-difluorophenyl)-5-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.747604
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.137018
• LogD (pH = 7.4): 3.135341
• Log P: 3.137242
• 摩尔折射率: 103.6572 cm^3
• 极化性: 38.752953 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.69
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4