2-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase编号: 466596
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1(c(=O)c2n(cn1)ccc2)CC(=O)N1C(c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C19H20N4O3/c1-26-17-9-3-2-6-14(17)15-7-5-11-22(15)18(24)12-23-19(25)16-8-4-10-21(16)13-20-23/h2-4,6,8-10,13,15H,5,7,11-12H2,1H3
• InChIKey: LBEBPWUPMBHVRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC传统名: 2-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}pyrrolo[1,2-d][1,2,4]triazin-1-one
• 别名: 2-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 15.532415
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0802066
• LogD (pH = 7.4): 1.080349
• Log P: 1.0803509
• 摩尔折射率: 96.1891 cm^3
• 极化性: 36.37141 Å^3
• 极化表面积: 67.14 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: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.84
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4