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

• ChemBase编号: 531277
• 分子式: C15H29N7O
• 平均质量: 323.43706
• 单一同位素质量: 323.24335858
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)Cn1nnnc1CN(C(C)C)C
• InChI: InChI=1S/C15H29N7O/c1-5-21-8-6-7-13(21)9-16-15(23)11-22-14(17-18-19-22)10-20(4)12(2)3/h12-13H,5-11H2,1-4H3,(H,16,23)
• InChIKey: GXUJNDIBUPQDQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.355425
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.231103
• LogD (pH = 7.4): -1.5362706
• Log P: -0.12360832
• 摩尔折射率: 103.3541 cm^3
• 极化性: 34.72304 Å^3
• 极化表面积: 79.18 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: 0.97
• LOG S: -0.18
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6