3-cyclopropyl-1-phenyl-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1H-1,2,4-triazole

• ChemBase编号: 452891
• 分子式: C17H19N7
• 平均质量: 321.37966
• 单一同位素质量: 321.17019364
• SMILES: c1(nc(nn1c1ccccc1)C1CC1)C1c2n(nnn2)CCCC1
• Canonical SMILES: C1CCn2c(C(C1)c1nc(nn1c1ccccc1)C1CC1)nnn2
• InChI: InChI=1S/C17H19N7/c1-2-6-13(7-3-1)24-16(18-15(20-24)12-9-10-12)14-8-4-5-11-23-17(14)19-21-22-23/h1-3,6-7,12,14H,4-5,8-11H2
• InChIKey: QWTICOZXLJYFGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2131858
• LogD (pH = 7.4): 3.2132125
• Log P: 3.213213
• 摩尔折射率: 103.7787 cm^3
• 极化性: 34.21771 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.12
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 3