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

• ChemBase编号: 762030
• 分子式: C18H25N9O
• 平均质量: 383.4508
• 单一同位素质量: 383.21820647
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NC(c1ccc(n2ncnc2)cc1)C
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NC(c1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C18H25N9O/c1-13(2)25(4)9-17-22-23-24-26(17)10-18(28)21-14(3)15-5-7-16(8-6-15)27-12-19-11-20-27/h5-8,11-14H,9-10H2,1-4H3,(H,21,28)
• InChIKey: GAOXSOIPSSMTSP-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-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}acetamide
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}acetamide
• 别名: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.669617
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.47937492
• LogD (pH = 7.4): 0.5223648
• Log P: 0.5757217
• 摩尔折射率: 119.9424 cm^3
• 极化性: 40.49824 Å^3
• 极化表面积: 106.65 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: 0.39
• LOG S: -2.33
• 极化表面积: 106.65 Å^2
• 可自由旋转的化学键: 8