N-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 695284
• 分子式: C22H29N5S
• 平均质量: 395.56416
• 单一同位素质量: 395.21436695
• SMILES: c12c(cnn1c1ccc(cc1)C)C(NCc1sc(nc1)N(C)C)CC(C2)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1cnc(s1)N(C)C
• InChI: InChI=1S/C22H29N5S/c1-15-6-8-16(9-7-15)27-20-11-22(2,3)10-19(18(20)14-25-27)23-12-17-13-24-21(28-17)26(4)5/h6-9,13-14,19,23H,10-12H2,1-5H3
• InChIKey: JBGDFRKYWBJKSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-amine
• 别名: N-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-6,6-dimethyl-1-(4-methylphenyl)-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): 2.2955549
• LogD (pH = 7.4): 4.0299883
• Log P: 4.7787867
• 摩尔折射率: 117.4529 cm^3
• 极化性: 44.96083 Å^3
• 极化表面积: 45.98 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: 4
• 质子供体: 1
• Log P: 4.33
• LOG S: -5.8
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 4