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

• ChemBase编号: 717309
• 分子式: C24H28N6S
• 平均质量: 432.58432
• 单一同位素质量: 432.20961593
• SMILES: c1(c(n(nc1C)CC)C)CNc1nc(c(c2nn(C3Cc4c(C3)cccc4)cc2)s1)C
• Canonical SMILES: CCn1nc(c(c1C)CNc1sc(c(n1)C)c1ccn(n1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C24H28N6S/c1-5-29-17(4)21(15(2)27-29)14-25-24-26-16(3)23(31-24)22-10-11-30(28-22)20-12-18-8-6-7-9-19(18)13-20/h6-11,20H,5,12-14H2,1-4H3,(H,25,26)
• InChIKey: FVEWLVDVVAGCTJ-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-ethyl-3,5-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-ethyl-3,5-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-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.376582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3280625
• LogD (pH = 7.4): 4.330905
• Log P: 4.330941
• 摩尔折射率: 149.3299 cm^3
• 极化性: 48.28347 Å^3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.79
• LOG S: -9.09
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5