6-[5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-3-cyclopropyl-1H-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole

• ChemBase编号: 678127
• 分子式: C17H15ClN6S
• 平均质量: 370.8592
• 单一同位素质量: 370.07674319
• SMILES: c1(c2c(cn(n2)C)Cl)nc(nn1c1cc2sc(nc2cc1)C)C1CC1
• Canonical SMILES: Cn1cc(c(n1)c1nc(nn1c1ccc2c(c1)sc(n2)C)C1CC1)Cl
• InChI: InChI=1S/C17H15ClN6S/c1-9-19-13-6-5-11(7-14(13)25-9)24-17(15-12(18)8-23(2)21-15)20-16(22-24)10-3-4-10/h5-8,10H,3-4H2,1-2H3
• InChIKey: AFNKWHCYGCMXNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-3-cyclopropyl-1H-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole
• IUPAC传统名: 6-[5-(4-chloro-1-methylpyrazol-3-yl)-3-cyclopropyl-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole
• 别名: 6-[5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-3-cyclopropyl-1H-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1947064
• LogD (pH = 7.4): 4.198345
• Log P: 4.198392
• 摩尔折射率: 119.5666 cm^3
• 极化性: 39.0505 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.0
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3