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

• ChemBase编号: 390097
• 分子式: C21H30N8O
• 平均质量: 410.5159
• 单一同位素质量: 410.25425762
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N(Cc1cc(n2nc(cc2C)C)ccc1)C
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N(Cc1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C21H30N8O/c1-15(2)26(5)13-20-22-24-25-28(20)14-21(30)27(6)12-18-8-7-9-19(11-18)29-17(4)10-16(3)23-29/h7-11,15H,12-14H2,1-6H3
• InChIKey: YPXQCSPFSCHOIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.34396794
• LogD (pH = 7.4): 1.3469027
• Log P: 1.4002738
• 摩尔折射率: 130.9874 cm^3
• 极化性: 44.89188 Å^3
• 极化表面积: 84.97 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: 0
• Log P: 1.92
• LOG S: -2.96
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 7