N,N-dimethyl-2-{[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 839320
• 分子式: C17H26N8O2
• 平均质量: 374.44074
• 单一同位素质量: 374.21787211
• SMILES: c12n(nc(c1)CNC(=O)CCc1nc([nH]n1)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(CCc1n[nH]c(n1)C)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C17H26N8O2/c1-12-19-15(21-20-12)5-6-16(26)18-10-13-9-14-11-24(17(27)23(2)3)7-4-8-25(14)22-13/h9H,4-8,10-11H2,1-3H3,(H,18,26)(H,19,20,21)
• InChIKey: OMKONGCERJONMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamido]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-({[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]amino}methyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 9.131256
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9557675
• LogD (pH = 7.4): -0.9627141
• Log P: -0.954942
• 摩尔折射率: 112.6485 cm^3
• 极化性: 37.581226 Å^3
• 极化表面积: 112.04 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: 5
• 质子供体: 2
• Log P: -1.75
• LOG S: -1.75
• 极化表面积: 112.04 Å^2
• 可自由旋转的化学键: 5