1-(2,3-dimethylphenyl)-N-(thian-4-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 833777
• 分子式: C20H27N3S
• 平均质量: 341.51348
• 单一同位素质量: 341.19256888
• SMILES: n1(c2c(cn1)C(NC1CCSCC1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1C)n1ncc2c1CCCC2NC1CCSCC1
• InChI: InChI=1S/C20H27N3S/c1-14-5-3-7-19(15(14)2)23-20-8-4-6-18(17(20)13-21-23)22-16-9-11-24-12-10-16/h3,5,7,13,16,18,22H,4,6,8-12H2,1-2H3
• InChIKey: DNEAOVVZJIVFFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-N-(thian-4-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-N-(thian-4-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(2,3-dimethylphenyl)-N-(tetrahydro-2H-thiopyran-4-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): 1.0721703
• LogD (pH = 7.4): 2.1415787
• Log P: 4.2498026
• 摩尔折射率: 104.4165 cm^3
• 极化性: 40.594193 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: 3.94
• LOG S: -5.22
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 3