2-ethyl-5-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]-2H-1,2,3,4-tetrazole

• ChemBase编号: 448169
• 分子式: C18H19N9
• 平均质量: 361.40376
• 单一同位素质量: 361.17634165
• SMILES: c1(c2n(c3cc(c4nn(nn4)CC)ccc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: CCn1nnc(n1)c1cccc(c1)n1ccnc1c1cc2n(n1)CCNC2
• InChI: InChI=1S/C18H19N9/c1-2-27-23-17(21-24-27)13-4-3-5-14(10-13)25-8-7-20-18(25)16-11-15-12-19-6-9-26(15)22-16/h3-5,7-8,10-11,19H,2,6,9,12H2,1H3
• InChIKey: WNTNYJXSUDXAJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]-2H-1,2,3,4-tetrazole
• IUPAC传统名: 2-ethyl-5-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)phenyl]-1,2,3,4-tetrazole
• 别名: 2-{1-[3-(2-ethyl-2H-tetrazol-5-yl)phenyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.06923862
• LogD (pH = 7.4): 1.7094266
• Log P: 2.2765334
• 摩尔折射率: 156.1227 cm^3
• 极化性: 39.672302 Å^3
• 极化表面积: 91.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.03
• LOG S: -1.71
• 极化表面积: 91.27 Å^2
• 可自由旋转的化学键: 4