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

• ChemBase编号: 664000
• 分子式: C19H22N4S
• 平均质量: 338.46978
• 单一同位素质量: 338.15651772
• SMILES: n1(c2c(cn1)C(NCc1nccs1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1ncc2c1CCCC2NCc1nccs1
• InChI: InChI=1S/C19H22N4S/c1-13-8-14(2)10-15(9-13)23-18-5-3-4-17(16(18)11-22-23)21-12-19-20-6-7-24-19/h6-11,17,21H,3-5,12H2,1-2H3
• InChIKey: SLWKPKLRXDYGRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,5-dimethylphenyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,5-dimethylphenyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.303627
• LogD (pH = 7.4): 3.6944072
• Log P: 3.8535748
• 摩尔折射率: 99.1114 cm^3
• 极化性: 38.228348 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.86
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4