3-(1,3-benzothiazol-2-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}propanamide

• ChemBase编号: 844040
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)CCc1nc2c(s1)cccc2)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C17H21N5OS/c1-12(2)22-11-18-20-15(22)10-21(3)17(23)9-8-16-19-13-6-4-5-7-14(13)24-16/h4-7,11-12H,8-10H2,1-3H3
• InChIKey: BSACORPZAXBSQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-benzothiazol-2-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}propanamide
• IUPAC传统名: 3-(1,3-benzothiazol-2-yl)-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methylpropanamide
• 别名: 3-(1,3-benzothiazol-2-yl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4173698
• LogD (pH = 7.4): 1.417583
• Log P: 1.4175857
• 摩尔折射率: 95.253 cm^3
• 极化性: 37.009747 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.36
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6