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

• ChemBase编号: 558534
• 分子式: C16H25N9O2
• 平均质量: 375.4288
• 单一同位素质量: 375.21312109
• SMILES: c12n(nc(c1)CNC(=O)CCCn1nnnc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C)CCCn1cnnn1
• InChI: InChI=1S/C16H25N9O2/c1-22(2)16(27)23-6-4-8-25-14(11-23)9-13(19-25)10-17-15(26)5-3-7-24-12-18-20-21-24/h9,12H,3-8,10-11H2,1-2H3,(H,17,26)
• InChIKey: MNKZRJVCHIIJHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[4-(1H-1,2,3,4-tetrazol-1-yl)butanamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{[4-(1,2,3,4-tetrazol-1-yl)butanamido]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-({[4-(1H-tetrazol-1-yl)butanoyl]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: 15.025328
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9025874
• LogD (pH = 7.4): -1.9025593
• Log P: -1.9025589
• 摩尔折射率: 122.8442 cm^3
• 极化性: 36.839348 Å^3
• 极化表面积: 114.07 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: 6
• 质子供体: 1
• Log P: -1.64
• LOG S: -1.85
• 极化表面积: 114.07 Å^2
• 可自由旋转的化学键: 6