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

• ChemBase编号: 730331
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nnn(c1)CCN(CCCc1ccccc1)C)C(=O)NCc1ccncc1
• Canonical SMILES: CN(CCn1nnc(c1)C(=O)NCc1ccncc1)CCCc1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-26(13-5-8-18-6-3-2-4-7-18)14-15-27-17-20(24-25-27)21(28)23-16-19-9-11-22-12-10-19/h2-4,6-7,9-12,17H,5,8,13-16H2,1H3,(H,23,28)
• InChIKey: OSORVIRHIQJQLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.6683235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9050888
• LogD (pH = 7.4): 0.73361254
• Log P: 2.4635448
• 摩尔折射率: 121.3649 cm^3
• 极化性: 41.649277 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.01
• LOG S: -4.16
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 10