3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide

• ChemBase编号: 751148
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: n1(nnnc1C)c1cc(C(=O)NCc2nn3c(c2)CNCCC3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1nnnc1C)NCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C17H20N8O/c1-12-20-22-23-25(12)15-5-2-4-13(8-15)17(26)19-10-14-9-16-11-18-6-3-7-24(16)21-14/h2,4-5,8-9,18H,3,6-7,10-11H2,1H3,(H,19,26)
• InChIKey: KIUIXOOHDZDSJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.878654
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0769203
• LogD (pH = 7.4): -1.4484205
• Log P: -0.19135894
• 摩尔折射率: 110.4244 cm^3
• 极化性: 36.595654 Å^3
• 极化表面积: 102.55 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: 2
• Log P: -0.39
• LOG S: -2.75
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 4