2-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase编号: 574841
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n1(C2CN(C(=O)Cn3c(=O)c4n(cn3)ccc4)C2)nc(cc1C)C
• Canonical SMILES: O=C(N1CC(C1)n1nc(cc1C)C)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C16H18N6O2/c1-11-6-12(2)22(18-11)13-7-20(8-13)15(23)9-21-16(24)14-4-3-5-19(14)10-17-21/h3-6,10,13H,7-9H2,1-2H3
• InChIKey: RZJOBKKUYZDJNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC传统名: 2-{2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}pyrrolo[1,2-d][1,2,4]triazin-1-one
• 别名: 2-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5060998
• LogD (pH = 7.4): -0.50329685
• Log P: -0.503261
• 摩尔折射率: 98.3369 cm^3
• 极化性: 32.391964 Å^3
• 极化表面积: 75.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.573198

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.14
• LOG S: -2.77
• 极化表面积: 77.43 Å^2
• 可自由旋转的化学键: 3