4,6-dimethyl-1-(2-{4-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-1,2,3-triazol-1-yl}ethyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 784374
• 分子式: C17H17N7O2
• 平均质量: 351.36258
• 单一同位素质量: 351.14437282
• SMILES: c1(=O)n(c(cc(n1)C)C)CCn1nnc(c2oc(c3n[nH]cc3)cc2)c1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCn1nnc(c1)c1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C17H17N7O2/c1-11-9-12(2)24(17(25)19-11)8-7-23-10-14(21-22-23)16-4-3-15(26-16)13-5-6-18-20-13/h3-6,9-10H,7-8H2,1-2H3,(H,18,20)
• InChIKey: RJIJNCNIMGCNKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-(2-{4-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-1,2,3-triazol-1-yl}ethyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-(2-{4-[5-(1H-pyrazol-3-yl)furan-2-yl]-1,2,3-triazol-1-yl}ethyl)pyrimidin-2-one
• 别名: 4,6-dimethyl-1-(2-{4-[5-(1H-pyrazol-3-yl)-2-furyl]-1H-1,2,3-triazol-1-yl}ethyl)pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.07342
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2346951
• LogD (pH = 7.4): 1.2347046
• Log P: 1.2347057
• 摩尔折射率: 107.1047 cm^3
• 极化性: 37.562428 Å^3
• 极化表面积: 105.2 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: 6
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.44
• 极化表面积: 107.42 Å^2
• 可自由旋转的化学键: 5