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

• ChemBase编号: 649031
• 分子式: C19H26N8O
• 平均质量: 382.46274
• 单一同位素质量: 382.22295749
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C19H26N8O/c1-15(2)25(3)13-18-22-23-24-27(18)14-19(28)20-9-17-10-21-26(12-17)11-16-7-5-4-6-8-16/h4-8,10,12,15H,9,11,13-14H2,1-3H3,(H,20,28)
• InChIKey: QMWKBUNXWMVHHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.913672
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.1428858
• LogD (pH = 7.4): 0.8588246
• Log P: 0.91218096
• 摩尔折射率: 131.5038 cm^3
• 极化性: 40.62406 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.81
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 8