5-[1-(2,3-dihydro-1H-inden-2-yl)-1H-pyrazol-3-yl]-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-1,3-thiazol-2-amine

• ChemBase编号: 491217
• 分子式: C22H24N6S
• 平均质量: 404.53116
• 单一同位素质量: 404.1783158
• SMILES: c1(c2nn(C3Cc4c(C3)cccc4)cc2)c(nc(s1)NCc1c(n(nc1)C)C)C
• Canonical SMILES: Cc1nc(sc1c1ccn(n1)C1Cc2c(C1)cccc2)NCc1cnn(c1C)C
• InChI: InChI=1S/C22H24N6S/c1-14-21(29-22(25-14)23-12-18-13-24-27(3)15(18)2)20-8-9-28(26-20)19-10-16-6-4-5-7-17(16)11-19/h4-9,13,19H,10-12H2,1-3H3,(H,23,25)
• InChIKey: CCLBTZAAFUEYSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-dihydro-1H-inden-2-yl)-1H-pyrazol-3-yl]-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-[1-(2,3-dihydro-1H-inden-2-yl)pyrazol-3-yl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methyl-1,3-thiazol-2-amine
• 别名: 5-[1-(2,3-dihydro-1H-inden-2-yl)-1H-pyrazol-3-yl]-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.386763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8415904
• LogD (pH = 7.4): 3.8427484
• Log P: 3.8427632
• 摩尔折射率: 139.9898 cm^3
• 极化性: 44.67879 Å^3
• 极化表面积: 60.56 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: 3.81
• LOG S: -8.29
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5