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

• ChemBase编号: 563396
• 分子式: C20H26N8O2
• 平均质量: 410.47284
• 单一同位素质量: 410.21787211
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N(Cc1cn(nc1)c1c(C)cccc1)C
• Canonical SMILES: O=C(N(Cc1cnn(c1)c1ccccc1C)C)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H26N8O2/c1-16-5-3-4-6-18(16)27-13-17(11-21-27)12-25(2)20(29)15-28-19(22-23-24-28)14-26-7-9-30-10-8-26/h3-6,11,13H,7-10,12,14-15H2,1-2H3
• InChIKey: GEJAMKUXXCMOOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-methyl-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]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): 0.5759006
• LogD (pH = 7.4): 0.59068847
• Log P: 0.59088033
• 摩尔折射率: 126.1945 cm^3
• 极化性: 43.11486 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: 0.95
• LOG S: -1.65
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 7