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

• ChemBase编号: 735205
• 分子式: C21H27N7O2
• 平均质量: 409.48478
• 单一同位素质量: 409.22262314
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NC(c1ccc(cc1)OC)c1ccncc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)NC(=O)Cn1nnnc1CN(C(C)C)C
• InChI: InChI=1S/C21H27N7O2/c1-15(2)27(3)13-19-24-25-26-28(19)14-20(29)23-21(17-9-11-22-12-10-17)16-5-7-18(30-4)8-6-16/h5-12,15,21H,13-14H2,1-4H3,(H,23,29)
• InChIKey: UZIVWVCGVAQKJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.457729
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.0074612563
• LogD (pH = 7.4): 1.1138226
• Log P: 1.1687443
• 摩尔折射率: 126.5769 cm^3
• 极化性: 43.66641 Å^3
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 9

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.37
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 7