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

• ChemBase编号: 329428
• 分子式: C25H27N5O
• 平均质量: 413.51478
• 单一同位素质量: 413.22156051
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)CCn1cnc2c1cccc2
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(c(c1)C)C)CCn1cnc2c1cccc2
• InChI: InChI=1S/C25H27N5O/c1-17-10-11-19(14-18(17)2)30-23-9-5-7-21(20(23)15-27-30)28-25(31)12-13-29-16-26-22-6-3-4-8-24(22)29/h3-4,6,8,10-11,14-16,21H,5,7,9,12-13H2,1-2H3,(H,28,31)
• InChIKey: YVCCQMCGNIRHCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.484554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.900719
• LogD (pH = 7.4): 4.1986184
• Log P: 4.2049303
• 摩尔折射率: 122.6381 cm^3
• 极化性: 48.164978 Å^3
• 极化表面积: 64.74 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: 5
• 质子供体: 1
• Log P: 4.35
• LOG S: -7.14
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5