5-{1-[2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 485153
• 分子式: C18H17N5O3S
• 平均质量: 383.42428
• 单一同位素质量: 383.10521043
• SMILES: n1(nnc2c(c1=O)cccc2)CC(=O)N1C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)Cn1nnc2c(c1=O)cccc2
• InChI: InChI=1S/C18H17N5O3S/c19-17(25)15-8-7-14(27-15)13-6-3-9-22(13)16(24)10-23-18(26)11-4-1-2-5-12(11)20-21-23/h1-2,4-5,7-8,13H,3,6,9-10H2,(H2,19,25)
• InChIKey: KUUSYTLRZPSXMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-{1-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)acetyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.485948
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2170517
• LogD (pH = 7.4): 2.2170522
• Log P: 2.2170517
• 摩尔折射率: 103.3542 cm^3
• 极化性: 36.847458 Å^3
• 极化表面积: 108.43 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: 1
• Log P: 0.82
• LOG S: -2.7
• 极化表面积: 111.18 Å^2
• 可自由旋转的化学键: 4