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

• ChemBase编号: 363333
• 分子式: C13H21N7O
• 平均质量: 291.35214
• 单一同位素质量: 291.18075833
• SMILES: c1(nnn(c1)CCN)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C13H21N7O/c1-9-11(10(2)16-15-9)4-6-19(3)13(21)12-8-20(7-5-14)18-17-12/h8H,4-7,14H2,1-3H3,(H,15,16)
• InChIKey: CAAISPHLDKMFDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.186695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.44805
• LogD (pH = 7.4): -2.6169553
• Log P: -0.44466123
• 摩尔折射率: 92.5642 cm^3
• 极化性: 29.730644 Å^3
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.53
• LOG S: -1.33
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 6