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

• ChemBase编号: 546424
• 分子式: C16H22N10O
• 平均质量: 370.41228
• 单一同位素质量: 370.19780537
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCc1cc(c2nnn[nH]2)ccc1
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C16H22N10O/c1-11(2)25(3)9-14-18-23-24-26(14)10-15(27)17-8-12-5-4-6-13(7-12)16-19-21-22-20-16/h4-7,11H,8-10H2,1-3H3,(H,17,27)(H,19,20,21,22)
• InChIKey: DWOVMDNTEUNWIA-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-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}acetamide
• 别名: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-[3-(1H-tetrazol-5-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 4.2892404
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.769454
• LogD (pH = 7.4): -1.5901074
• Log P: -1.8336067
• 摩尔折射率: 125.35 cm^3
• 极化性: 37.827835 Å^3
• 极化表面积: 130.4 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: 8
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.51
• 极化表面积: 130.4 Å^2
• 可自由旋转的化学键: 8