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

• ChemBase编号: 371168
• 分子式: C26H29N5O
• 平均质量: 427.54136
• 单一同位素质量: 427.23721057
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)CCn1cnc2c1cccc2)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C)CCn1cnc2c1cccc2
• InChI: InChI=1S/C26H29N5O/c1-18-8-10-19(11-9-18)31-24-15-26(2,3)14-22(20(24)16-28-31)29-25(32)12-13-30-17-27-21-6-4-5-7-23(21)30/h4-11,16-17,22H,12-15H2,1-3H3,(H,29,32)
• InChIKey: CKJCECDJDDIOMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.500955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9743686
• LogD (pH = 7.4): 4.272263
• Log P: 4.2785754
• 摩尔折射率: 126.6206 cm^3
• 极化性: 50.090588 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: 4.94
• LOG S: -7.47
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5