5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol

• ChemBase编号: 816784
• 分子式: C16H18N8O2
• 平均质量: 354.36652
• 单一同位素质量: 354.15527186
• SMILES: n1(C2CN(C(=O)c3c(nc(nc3)Cn3ncnc3)O)C2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)C(=O)c1cnc(nc1O)Cn1cncn1
• InChI: InChI=1S/C16H18N8O2/c1-10-3-11(2)24(21-10)12-5-22(6-12)16(26)13-4-18-14(20-15(13)25)7-23-9-17-8-19-23/h3-4,8-9,12H,5-7H2,1-2H3,(H,18,20,25)
• InChIKey: KMMAFYRVJLUIJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol
• IUPAC传统名: 5-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol
• 别名: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.768947
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.4505413
• LogD (pH = 7.4): 0.45323464
• Log P: 0.4534522
• 摩尔折射率: 116.5241 cm^3
• 极化性: 34.115047 Å^3
• 极化表面积: 114.85 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: 7
• 质子供体: 1
• Log P: -1.7
• LOG S: -1.64
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 4