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

• ChemBase编号: 368142
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c12n(nc(c1)CNC(=O)CCCn1cncc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C)CCCn1cncc1
• InChI: InChI=1S/C18H27N7O2/c1-22(2)18(27)24-8-4-9-25-16(13-24)11-15(21-25)12-20-17(26)5-3-7-23-10-6-19-14-23/h6,10-11,14H,3-5,7-9,12-13H2,1-2H3,(H,20,26)
• InChIKey: ZYJQTOLGZMABIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.247417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7097116
• LogD (pH = 7.4): -1.2455174
• Log P: -1.1768187
• 摩尔折射率: 113.2191 cm^3
• 极化性: 38.50984 Å^3
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.26
• LOG S: -2.16
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 6