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

• ChemBase编号: 476934
• 分子式: C17H33N7O
• 平均质量: 351.49022
• 单一同位素质量: 351.27465871
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N(CCN(C)C)C1CCCC1
• Canonical SMILES: CN(CCN(C(=O)Cn1nnnc1CN(C(C)C)C)C1CCCC1)C
• InChI: InChI=1S/C17H33N7O/c1-14(2)22(5)12-16-18-19-20-24(16)13-17(25)23(11-10-21(3)4)15-8-6-7-9-15/h14-15H,6-13H2,1-5H3
• InChIKey: REFNGOKKPSCCTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.276866
• LogD (pH = 7.4): -0.51984006
• Log P: 0.6323971
• 摩尔折射率: 112.7042 cm^3
• 极化性: 38.39777 Å^3
• 极化表面积: 70.39 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: 7
• 质子供体: 0
• Log P: 1.86
• LOG S: 0.72
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7