2-[1-(2-methoxyphenyl)-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 486946
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: c1(n(nc(n1)CC(=O)N)c1c(OC)cccc1)C1c2n(nnn2)CCCC1
• Canonical SMILES: COc1ccccc1n1nc(nc1C1CCCCn2c1nnn2)CC(=O)N
• InChI: InChI=1S/C17H20N8O2/c1-27-13-8-3-2-7-12(13)25-16(19-15(21-25)10-14(18)26)11-6-4-5-9-24-17(11)20-22-23-24/h2-3,7-8,11H,4-6,9-10H2,1H3,(H2,18,26)
• InChIKey: RDWUVCDWBNKUDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methoxyphenyl)-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2-methoxyphenyl)-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(2-methoxyphenyl)-5-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.491174
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3424653
• LogD (pH = 7.4): 1.3424771
• Log P: 1.3424773
• 摩尔折射率: 111.009 cm^3
• 极化性: 36.971092 Å^3
• 极化表面积: 126.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.14
• 极化表面积: 126.63 Å^2
• 可自由旋转的化学键: 5