N-cyclopentyl-2-{1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 370983
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: n1(c(=O)c2n(cn1)ccc2)CC(=O)N(Cc1cscc1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cscc1)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C18H20N4O2S/c23-17(11-22-18(24)16-6-3-8-20(16)13-19-22)21(15-4-1-2-5-15)10-14-7-9-25-12-14/h3,6-9,12-13,15H,1-2,4-5,10-11H2
• InChIKey: ZUPHJNOJEWMAQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-{1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-cyclopentyl-2-{1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl}-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-cyclopentyl-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2(1H)-yl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.532944
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9074571
• LogD (pH = 7.4): 1.9075996
• Log P: 1.9076014
• 摩尔折射率: 96.0337 cm^3
• 极化性: 36.204514 Å^3
• 极化表面积: 57.91 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: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.38
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 5