N-cyclopentyl-3-[3-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]propanamide

• ChemBase编号: 685460
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1(c(nc(n1)C)CCC(=O)NC1CCCC1)c1cc2sc(nc2cc1)C
• Canonical SMILES: O=C(NC1CCCC1)CCc1nc(nn1c1ccc2c(c1)sc(n2)C)C
• InChI: InChI=1S/C19H23N5OS/c1-12-20-18(9-10-19(25)22-14-5-3-4-6-14)24(23-12)15-7-8-16-17(11-15)26-13(2)21-16/h7-8,11,14H,3-6,9-10H2,1-2H3,(H,22,25)
• InChIKey: DFNKNNXYQVIGPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-[3-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]propanamide
• IUPAC传统名: N-cyclopentyl-3-[5-methyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]propanamide
• 别名: N-cyclopentyl-3-[3-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.222367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8570132
• LogD (pH = 7.4): 2.8609493
• Log P: 2.8609996
• 摩尔折射率: 102.1957 cm^3
• 极化性: 40.54197 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.08
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5