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

• ChemBase编号: 463506
• 分子式: C21H28N8O2
• 平均质量: 424.49942
• 单一同位素质量: 424.23352218
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N(Cc1cc(n2nc(cc2C)C)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1nc(cc1C)C)C)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H28N8O2/c1-16-11-17(2)29(23-16)19-6-4-5-18(12-19)13-26(3)21(30)15-28-20(22-24-25-28)14-27-7-9-31-10-8-27/h4-6,11-12H,7-10,13-15H2,1-3H3
• InChIKey: CUSXYOXPMIUPSQ-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-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-N-methyl-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-methyl-2-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.39212775
• LogD (pH = 7.4): 0.4081824
• Log P: 0.4083904
• 摩尔折射率: 130.8945 cm^3
• 极化性: 44.872223 Å^3
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.03
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 7