4-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methyl-1H-1,3-benzodiazole

• ChemBase编号: 375193
• 分子式: C21H18FN5O
• 平均质量: 375.3989232
• 单一同位素质量: 375.14953844
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c3nc([nH]c3ccc2)C)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1cccc2c1nc([nH]2)C
• InChI: InChI=1S/C21H18FN5O/c1-12-23-18-7-3-6-15(20(18)24-12)21(28)27-9-8-17-16(11-27)19(26-25-17)13-4-2-5-14(22)10-13/h2-7,10H,8-9,11H2,1H3,(H,23,24)(H,25,26)
• InChIKey: GWYFYFCXEAIGDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 4-[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methyl-1H-1,3-benzodiazole
• 别名: 3-(3-fluorophenyl)-5-[(2-methyl-1H-benzimidazol-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.503639
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4220886
• LogD (pH = 7.4): 2.6130176
• Log P: 2.616184
• 摩尔折射率: 104.8591 cm^3
• 极化性: 41.036034 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.4
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2