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

• ChemBase编号: 638243
• 分子式: C21H27N5S
• 平均质量: 381.53758
• 单一同位素质量: 381.19871689
• SMILES: n1(c2c(cn1)C(NCc1sc(nc1)N(C)C)CCC2)c1cc(c(cc1)C)C
• Canonical SMILES: CN(c1ncc(s1)CNC1CCCc2c1cnn2c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C21H27N5S/c1-14-8-9-16(10-15(14)2)26-20-7-5-6-19(18(20)13-24-26)22-11-17-12-23-21(27-17)25(3)4/h8-10,12-13,19,22H,5-7,11H2,1-4H3
• InChIKey: YNQPWBUKAGWZKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-(3,4-dimethylphenyl)-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): 2.3211005
• LogD (pH = 7.4): 4.050503
• Log P: 4.7051415
• 摩尔折射率: 113.4704 cm^3
• 极化性: 43.03885 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: 3.74
• LOG S: -5.44
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 4