N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide

• ChemBase编号: 619968
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)CN(Cc1ccncc1)C)C
• Canonical SMILES: CN(CC(=O)N(Cc1nncn1C(C)C)C)Cc1ccncc1
• InChI: InChI=1S/C16H24N6O/c1-13(2)22-12-18-19-15(22)10-21(4)16(23)11-20(3)9-14-5-7-17-8-6-14/h5-8,12-13H,9-11H2,1-4H3
• InChIKey: IPHVLZLBFOATHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• 别名: N~1~-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N~1~,N~2~-dimethyl-N~2~-(4-pyridinylmethyl)glycinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8403617
• LogD (pH = 7.4): -0.5777985
• Log P: -0.4688601
• 摩尔折射率: 91.3187 cm^3
• 极化性: 34.186653 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.33
• LOG S: -1.8
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7