3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-pyrazole

• ChemBase编号: 583886
• 分子式: C22H22FN5S
• 平均质量: 407.5069832
• 单一同位素质量: 407.15799495
• SMILES: n1(nc(c(c1)CN1Cc2c(n[nH]c2)CC1)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: Cc1sc(c(c1)c1nn(cc1CN1CCc2c(C1)c[nH]n2)c1ccccc1F)C
• InChI: InChI=1S/C22H22FN5S/c1-14-9-18(15(2)29-14)22-17(12-27-8-7-20-16(11-27)10-24-25-20)13-28(26-22)21-6-4-3-5-19(21)23/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,24,25)
• InChIKey: KBBKCEOTIUVEQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-pyrazole
• IUPAC传统名: 3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}pyrazole
• 别名: 5-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.784007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.442236
• LogD (pH = 7.4): 5.040905
• Log P: 5.3467712
• 摩尔折射率: 116.1932 cm^3
• 极化性: 44.669792 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.4
• LOG S: -4.92
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4