2-(1H-1,3-benzodiazol-1-yl)-N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

• ChemBase编号: 737932
• 分子式: C25H27N5O2
• 平均质量: 429.51418
• 单一同位素质量: 429.21647513
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)Cn1cnc2c1cccc2)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)Cn1cnc2c1cccc2
• InChI: InChI=1S/C25H27N5O2/c1-25(2)12-21(28-24(31)15-29-16-26-20-6-4-5-7-22(20)29)19-14-27-30(23(19)13-25)17-8-10-18(32-3)11-9-17/h4-11,14,16,21H,12-13,15H2,1-3H3,(H,28,31)
• InChIKey: IUNQQXRDRDFSBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.532457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0949855
• LogD (pH = 7.4): 3.3650546
• Log P: 3.37047
• 摩尔折射率: 123.3432 cm^3
• 极化性: 48.973454 Å^3
• 极化表面积: 73.97 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: 6
• 质子供体: 1
• Log P: 4.46
• LOG S: -6.37
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 4