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

• ChemBase编号: 738719
• 分子式: C11H16N6O
• 平均质量: 248.28434
• 单一同位素质量: 248.13855916
• SMILES: c1(C(=O)N(CCCc2cn(nc2)C)C)[nH]nnc1
• Canonical SMILES: Cn1ncc(c1)CCCN(C(=O)c1cnn[nH]1)C
• InChI: InChI=1S/C11H16N6O/c1-16(11(18)10-7-12-15-14-10)5-3-4-9-6-13-17(2)8-9/h6-8H,3-5H2,1-2H3,(H,12,14,15)
• InChIKey: BIGDLFMANLMYJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.1364956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08779081
• LogD (pH = 7.4): -1.1255441
• Log P: 1.10561E-4
• 摩尔折射率: 79.7237 cm^3
• 极化性: 24.691763 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: -0.98
• LOG S: -1.49
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5