N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 621935
• 分子式: C25H31N5OS
• 平均质量: 449.61154
• 单一同位素质量: 449.22493164
• SMILES: n1(c2c(C(NC(=O)c3sc(nc3)CN3CCCC3)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C25H31N5OS/c1-17-8-4-5-9-20(17)30-21-13-25(2,3)12-19(18(21)14-27-30)28-24(31)22-15-26-23(32-22)16-29-10-6-7-11-29/h4-5,8-9,14-15,19H,6-7,10-13,16H2,1-3H3,(H,28,31)
• InChIKey: CYURLUQYYWVDCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1-pyrrolidinylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.471168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.865596
• LogD (pH = 7.4): 3.8691869
• Log P: 3.9228208
• 摩尔折射率: 129.6888 cm^3
• 极化性: 49.63078 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 4.96
• LOG S: -6.29
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5