2-methyl-8-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 366649
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CCC2(N=C(NC2=O)C)CC1
• Canonical SMILES: CC1=NC2(C(=O)N1)CCN(CC2)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C17H19N5O3/c1-10-3-4-14(25-10)12-9-13(21-20-12)15(23)22-7-5-17(6-8-22)16(24)18-11(2)19-17/h3-4,9H,5-8H2,1-2H3,(H,20,21)(H,18,19,24)
• InChIKey: UIQAPVXCZFMWBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-methyl-8-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-methyl-8-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 8.666824
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2555623
• LogD (pH = 7.4): -0.2732841
• Log P: -0.2509226
• 摩尔折射率: 90.7288 cm^3
• 极化性: 34.816914 Å^3
• 极化表面积: 103.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.85
• 极化表面积: 103.59 Å^2
• 可自由旋转的化学键: 2