1-{2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase编号: 621295
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: N1(C(=O)Cn2ncnc2)C(c2sc(C(=O)N3CCOCC3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N1CCOCC1)Cn1ncnc1
• InChI: InChI=1S/C17H21N5O3S/c23-16(10-21-12-18-11-19-21)22-5-1-2-13(22)14-3-4-15(26-14)17(24)20-6-8-25-9-7-20/h3-4,11-13H,1-2,5-10H2
• InChIKey: LUVKAODVYCLLJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}-2-(1,2,4-triazol-1-yl)ethanone
• 别名: 4-({5-[1-(1H-1,2,4-triazol-1-ylacetyl)-2-pyrrolidinyl]-2-thienyl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.14762484
• LogD (pH = 7.4): 0.1478269
• Log P: 0.14782947
• 摩尔折射率: 108.2798 cm^3
• 极化性: 36.340073 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.4
• LOG S: -2.9
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4