5-methoxy-3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1H-indazole

• ChemBase编号: 470698
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(n[nH]c2c1cc(cc2)OC)C(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)C(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H24N4O2/c1-15-6-3-4-7-19(15)24-10-5-11-25(13-12-24)21(26)20-17-14-16(27-2)8-9-18(17)22-23-20/h3-4,6-9,14H,5,10-13H2,1-2H3,(H,22,23)
• InChIKey: MAOAZTKZVQWGKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1H-indazole
• IUPAC传统名: 5-methoxy-3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1H-indazole
• 别名: 5-methoxy-3-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.400993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0074184
• LogD (pH = 7.4): 3.1318293
• Log P: 3.1341002
• 摩尔折射率: 107.4913 cm^3
• 极化性: 40.98296 Å^3
• 极化表面积: 61.46 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: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.45
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3