1-phenyl-5-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]-1H-1,2,3,4-tetrazole

• ChemBase编号: 647117
• 分子式: C18H19N9
• 平均质量: 361.40376
• 单一同位素质量: 361.17634165
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2n(nnn2)c2ccccc2)ccn1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1Cc1nnnn1c1ccccc1
• InChI: InChI=1S/C18H19N9/c1-2-5-14(6-3-1)27-17(21-23-24-27)13-25-10-8-20-18(25)16-11-15-12-19-7-4-9-26(15)22-16/h1-3,5-6,8,10-11,19H,4,7,9,12-13H2
• InChIKey: XXERQSOEDXOCOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-5-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-phenyl-5-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)methyl]-1,2,3,4-tetrazole
• 别名: 2-{1-[(1-phenyl-1H-tetrazol-5-yl)methyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

Provided by Chembridge

• 极化表面积: 91.27 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 0.1
• LOG S: -2.22

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9575986
• LogD (pH = 7.4): -0.3303312
• Log P: 1.1187811
• 摩尔折射率: 124.4389 cm^3
• 极化性: 38.99181 Å^3
• 极化表面积: 91.27 Å^2