1-(3,4-dimethylphenyl)-N-(1,4-dithiepan-6-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 735323
• 分子式: C20H27N3S2
• 平均质量: 373.57848
• 单一同位素质量: 373.16463988
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC1CSCCSC1
• Canonical SMILES: Cc1ccc(cc1C)n1ncc2c1CCCC2NC1CSCCSC1
• InChI: InChI=1S/C20H27N3S2/c1-14-6-7-17(10-15(14)2)23-20-5-3-4-19(18(20)11-21-23)22-16-12-24-8-9-25-13-16/h6-7,10-11,16,19,22H,3-5,8-9,12-13H2,1-2H3
• InChIKey: XDXAOYHLQDMTKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethylphenyl)-N-(1,4-dithiepan-6-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,4-dimethylphenyl)-N-(1,4-dithiepan-6-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,4-dimethylphenyl)-N-1,4-dithiepan-6-yl-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3637038
• LogD (pH = 7.4): 2.9029043
• Log P: 4.350752
• 摩尔折射率: 112.3228 cm^3
• 极化性: 43.64559 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.65
• LOG S: -5.6
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 3