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

• ChemBase编号: 575737
• 分子式: C17H29N9O
• 平均质量: 375.47186
• 单一同位素质量: 375.24950659
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCc1n(cnn1)C1CCCCC1
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C17H29N9O/c1-13(2)24(3)10-16-21-22-23-26(16)11-17(27)18-9-15-20-19-12-25(15)14-7-5-4-6-8-14/h12-14H,4-11H2,1-3H3,(H,18,27)
• InChIKey: MCCILDLKODAJGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.79491
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2780715
• LogD (pH = 7.4): -0.27631938
• Log P: -0.22296086
• 摩尔折射率: 116.3967 cm^3
• 极化性: 38.68262 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: 0.72
• LOG S: -2.55
• 极化表面积: 106.65 Å^2
• 可自由旋转的化学键: 8