1-{2-[(2,2-dimethylpropyl)(methyl)amino]ethyl}-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 613848
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(nnn(c1)CCN(CC(C)(C)C)C)C(=O)NCc1ccncc1
• Canonical SMILES: CN(CC(C)(C)C)CCn1nnc(c1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C17H26N6O/c1-17(2,3)13-22(4)9-10-23-12-15(20-21-23)16(24)19-11-14-5-7-18-8-6-14/h5-8,12H,9-11,13H2,1-4H3,(H,19,24)
• InChIKey: NXPKUARCXJQPAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2,2-dimethylpropyl)(methyl)amino]ethyl}-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{2-[(2,2-dimethylpropyl)(methyl)amino]ethyl}-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[(2,2-dimethylpropyl)(methyl)amino]ethyl}-N-(4-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.668455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7582108
• LogD (pH = 7.4): -0.14292808
• Log P: 1.6281459
• 摩尔折射率: 105.5386 cm^3
• 极化性: 35.820004 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.77
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8