2-{1-[4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 546350
• 分子式: C19H18N6S
• 平均质量: 362.45142
• 单一同位素质量: 362.13136561
• SMILES: c1(c2n(c3ccc(c4n(cnn4)C)cc3)ccn2)nc2c(s1)CCCC2
• Canonical SMILES: Cn1cnnc1c1ccc(cc1)n1ccnc1c1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H18N6S/c1-24-12-21-23-17(24)13-6-8-14(9-7-13)25-11-10-20-18(25)19-22-15-4-2-3-5-16(15)26-19/h6-12H,2-5H2,1H3
• InChIKey: XKXAIXFFAQZRRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-{1-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]imidazol-2-yl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-{1-[4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydro-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4029953
• LogD (pH = 7.4): 3.4253585
• Log P: 3.4256525
• 摩尔折射率: 144.4476 cm^3
• 极化性: 39.232155 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: 5.71
• LOG S: -6.72
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3