2-(1,3-benzothiazol-2-yl)-N-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 358462
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)N1C(c2nc3c(s2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c(s1)cccc2)Nc1nn(c(n1)C)C(C)C
• InChI: InChI=1S/C18H22N6OS/c1-11(2)24-12(3)19-17(22-24)21-18(25)23-10-6-8-14(23)16-20-13-7-4-5-9-15(13)26-16/h4-5,7,9,11,14H,6,8,10H2,1-3H3,(H,21,22,25)
• InChIKey: KXGQPZZVHCUJGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-benzothiazol-2-yl)-N-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(1,3-benzothiazol-2-yl)-N-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
• 别名: 2-(1,3-benzothiazol-2-yl)-N-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.631882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1969123
• LogD (pH = 7.4): 3.1969314
• Log P: 3.1969562
• 摩尔折射率: 113.3193 cm^3
• 极化性: 39.175888 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 2.74
• LOG S: -4.24
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3