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

• ChemBase编号: 332998
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(nnn(c1)CCN)C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C
• InChI: InChI=1S/C17H21N7O/c1-12(14-10-15(20-19-14)13-6-4-3-5-7-13)23(2)17(25)16-11-24(9-8-18)22-21-16/h3-7,10-12H,8-9,18H2,1-2H3,(H,19,20)
• InChIKey: GMKHEYDXOOBPKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.479075
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8468176
• LogD (pH = 7.4): -1.0189242
• Log P: 1.0126547
• 摩尔折射率: 107.0534 cm^3
• 极化性: 37.093563 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: -0.61
• LOG S: -2.46
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 6