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

• ChemBase编号: 439668
• 分子式: C21H22N6S
• 平均质量: 390.50458
• 单一同位素质量: 390.16266573
• SMILES: c1(c2nn(C3Cc4c(C3)cccc4)cc2)c(nc(s1)NCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CNc1nc(c(s1)c1ccn(n1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C21H22N6S/c1-14-20(28-21(24-14)22-11-15-12-23-26(2)13-15)19-7-8-27(25-19)18-9-16-5-3-4-6-17(16)10-18/h3-8,12-13,18H,9-11H2,1-2H3,(H,22,24)
• InChIKey: UWOGCPFHUCJHAU-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]-4-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,3-thiazol-2-amine
• IUPAC传统名: 5-[1-(2,3-dihydro-1H-inden-2-yl)pyrazol-3-yl]-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazol-2-amine
• 别名: 5-[1-(2,3-dihydro-1H-inden-2-yl)-1H-pyrazol-3-yl]-4-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.396917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6421878
• LogD (pH = 7.4): 3.643189
• Log P: 3.6432018
• 摩尔折射率: 134.8401 cm^3
• 极化性: 42.915516 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: 3.36
• LOG S: -7.79
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5