2-(1-{1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}pyrrolidin-2-yl)-1,3-benzothiazole

• ChemBase编号: 481715
• 分子式: C20H24N6O2S
• 平均质量: 412.50856
• 单一同位素质量: 412.16814504
• SMILES: c1(C(=O)N2C(c3nc4c(s3)cccc4)CCC2)nnn(c1)CCN1CCOCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c(s1)cccc2)c1nnn(c1)CCN1CCOCC1
• InChI: InChI=1S/C20H24N6O2S/c27-20(16-14-25(23-22-16)9-8-24-10-12-28-13-11-24)26-7-3-5-17(26)19-21-15-4-1-2-6-18(15)29-19/h1-2,4,6,14,17H,3,5,7-13H2
• InChIKey: KXNQOCXXTJZDRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}pyrrolidin-2-yl)-1,3-benzothiazole
• IUPAC传统名: 2-(1-{1-[2-(morpholin-4-yl)ethyl]-1,2,3-triazole-4-carbonyl}pyrrolidin-2-yl)-1,3-benzothiazole
• 别名: 2-[1-({1-[2-(4-morpholinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)-2-pyrrolidinyl]-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1176354
• LogD (pH = 7.4): 2.0192962
• Log P: 2.0598361
• 摩尔折射率: 121.2084 cm^3
• 极化性: 43.108177 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5