4-ethyl-3-[(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 357441
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: n1(c(n[nH]c1=O)CC1CCN(c2c3c(ncn2)[nH]cc3)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C16H21N7O/c1-2-23-13(20-21-16(23)24)9-11-4-7-22(8-5-11)15-12-3-6-17-14(12)18-10-19-15/h3,6,10-11H,2,4-5,7-9H2,1H3,(H,21,24)(H,17,18,19)
• InChIKey: DOMSEYXTJJHUCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-[(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-piperidinyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.517506
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.22276887
• LogD (pH = 7.4): 1.5285044
• Log P: 1.7241443
• 摩尔折射率: 91.6277 cm^3
• 极化性: 34.269093 Å^3
• 极化表面积: 89.51 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: 2
• Log P: -0.04
• LOG S: -2.86
• 极化表面积: 95.49 Å^2
• 可自由旋转的化学键: 4