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

• ChemBase编号: 633117
• 分子式: C24H31N5S
• 平均质量: 421.60144
• 单一同位素质量: 421.23001702
• SMILES: n1(c2c(cn1)C(NCc1sc(nc1)N1CCCC1)CC(C2)(C)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc2c1CC(C)(C)CC2NCc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C24H31N5S/c1-17-8-4-5-9-21(17)29-22-13-24(2,3)12-20(19(22)16-27-29)25-14-18-15-26-23(30-18)28-10-6-7-11-28/h4-5,8-9,15-16,20,25H,6-7,10-14H2,1-3H3
• InChIKey: HLJOUVJJAHXXAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-1-(2-methylphenyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 6,6-dimethyl-1-(2-methylphenyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-5,7-dihydro-4H-indazol-4-amine
• 别名: 6,6-dimethyl-1-(2-methylphenyl)-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-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): 2.7061014
• LogD (pH = 7.4): 4.4404984
• Log P: 5.184584
• 摩尔折射率: 124.9939 cm^3
• 极化性: 47.917316 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.97
• LOG S: -6.44
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5