6,6-dimethyl-1-phenyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 680014
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: c12c(cnn1c1ccccc1)C(NCc1nc(no1)c1ccccc1)CC(C2)(C)C
• Canonical SMILES: CC1(C)CC(NCc2onc(n2)c2ccccc2)c2c(C1)n(nc2)c1ccccc1
• InChI: InChI=1S/C24H25N5O/c1-24(2)13-20(19-15-26-29(21(19)14-24)18-11-7-4-8-12-18)25-16-22-27-23(28-30-22)17-9-5-3-6-10-17/h3-12,15,20,25H,13-14,16H2,1-2H3
• InChIKey: SYLYDKPGTKIFGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-1-phenyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 6,6-dimethyl-1-phenyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-5,7-dihydro-4H-indazol-4-amine
• 别名: 6,6-dimethyl-1-phenyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6438031
• LogD (pH = 7.4): 4.8080735
• Log P: 4.891409
• 摩尔折射率: 128.8715 cm^3
• 极化性: 46.01524 Å^3
• 极化表面积: 68.77 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: 3.95
• LOG S: -5.63
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 5