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

• ChemBase编号: 572000
• 分子式: C19H22N4S
• 平均质量: 338.46978
• 单一同位素质量: 338.15651772
• SMILES: c12c(cnn1c1ccccc1)C(NCc1nccs1)CC(C2)(C)C
• Canonical SMILES: CC1(C)CC(NCc2nccs2)c2c(C1)n(nc2)c1ccccc1
• InChI: InChI=1S/C19H22N4S/c1-19(2)10-16(21-13-18-20-8-9-24-18)15-12-22-23(17(15)11-19)14-6-4-3-5-7-14/h3-9,12,16,21H,10-11,13H2,1-2H3
• InChIKey: QOZDKQSMXFDALK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-1-phenyl-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 6,6-dimethyl-1-phenyl-N-(1,3-thiazol-2-ylmethyl)-5,7-dihydro-4H-indazol-4-amine
• 别名: 6,6-dimethyl-1-phenyl-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): 1.7474333
• LogD (pH = 7.4): 3.2133856
• Log P: 3.4137983
• 摩尔折射率: 98.0527 cm^3
• 极化性: 38.38557 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: 3.08
• LOG S: -4.5
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4