3-(1H-1,3-benzodiazol-2-yl)-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

• ChemBase编号: 390165
• 分子式: C25H27N5O
• 平均质量: 413.51478
• 单一同位素质量: 413.22156051
• SMILES: n1(c2c(cn1)C(NC(=O)CCc1nc3c([nH]1)cccc3)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cccc(c1C)C)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C25H27N5O/c1-16-7-5-11-22(17(16)2)30-23-12-6-10-19(18(23)15-26-30)29-25(31)14-13-24-27-20-8-3-4-9-21(20)28-24/h3-5,7-9,11,15,19H,6,10,12-14H2,1-2H3,(H,27,28)(H,29,31)
• InChIKey: UMLXIUSTYYSMMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-2-yl)-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide
• IUPAC传统名: 3-(1H-1,3-benzodiazol-2-yl)-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide
• 别名: 3-(1H-benzimidazol-2-yl)-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 11.82417
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9804096
• LogD (pH = 7.4): 4.210183
• Log P: 4.2141857
• 摩尔折射率: 122.2914 cm^3
• 极化性: 48.16607 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.98
• LOG S: -6.97
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5