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

• ChemBase编号: 789442
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c3nc([nH]c3ccc2)C)C1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1cccc2c1nc([nH]2)C
• InChI: InChI=1S/C22H21N5O2/c1-13-23-19-8-4-7-16(21(19)24-13)22(28)27-10-9-18-17(12-27)20(26-25-18)14-5-3-6-15(11-14)29-2/h3-8,11H,9-10,12H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: OZESCPCZPCURJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-methoxyphenyl)-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-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methyl-1H-1,3-benzodiazole
• 别名: 3-(3-methoxyphenyl)-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: 11.503685
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1217122
• LogD (pH = 7.4): 2.3126445
• Log P: 2.315811
• 摩尔折射率: 111.1059 cm^3
• 极化性: 43.91952 Å^3
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.26
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 3