2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[1-(pyridin-3-yl)propan-2-yl]acetamide

• ChemBase编号: 576227
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NC(Cc1cnccc1)C
• Canonical SMILES: CC(Cc1cccnc1)NC(=O)Cn1nnnc1CN(C(C)C)C
• InChI: InChI=1S/C16H25N7O/c1-12(2)22(4)10-15-19-20-21-23(15)11-16(24)18-13(3)8-14-6-5-7-17-9-14/h5-7,9,12-13H,8,10-11H2,1-4H3,(H,18,24)
• InChIKey: VDRTZVCEEKJYNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[1-(pyridin-3-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-[1-(pyridin-3-yl)propan-2-yl]acetamide
• 别名: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-[1-methyl-2-(3-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.938188
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8981355
• LogD (pH = 7.4): 0.19275619
• Log P: 0.24741158
• 摩尔折射率: 105.0047 cm^3
• 极化性: 35.250065 Å^3
• 极化表面积: 88.83 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: 7
• 质子供体: 1
• Log P: 0.1
• LOG S: -1.24
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 7