3-amino-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 418804
• 分子式: C10H13N5O2
• 平均质量: 235.24252
• 单一同位素质量: 235.10692468
• SMILES: c1(nc(n[nH]1)N)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: Nc1n[nH]c(n1)C(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C10H13N5O2/c1-6-3-4-7(17-6)5-15(2)9(16)8-12-10(11)14-13-8/h3-4H,5H2,1-2H3,(H3,11,12,13,14)
• InChIKey: MPBUYXCDSMWCBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: 5-amino-N-methyl-N-[(5-methylfuran-2-yl)methyl]-2H-1,2,4-triazole-3-carboxamide
• 别名: 3-amino-N-methyl-N-[(5-methyl-2-furyl)methyl]-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.83877
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.09864725
• LogD (pH = 7.4): -0.030411197
• Log P: 0.100588635
• 摩尔折射率: 64.0681 cm^3
• 极化性: 22.253574 Å^3
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.06
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 3