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

• ChemBase编号: 479968
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: c12n(nc(c1)CNC(=O)CCCN1CCCC1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C)CCCN1CCCC1
• InChI: InChI=1S/C19H32N6O2/c1-22(2)19(27)24-11-6-12-25-17(15-24)13-16(21-25)14-20-18(26)7-5-10-23-8-3-4-9-23/h13H,3-12,14-15H2,1-2H3,(H,20,26)
• InChIKey: FDRXQGHUUKLASI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[4-(pyrrolidin-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-(pyrrolidin-1-yl)butanamido]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-{[(4-pyrrolidin-1-ylbutanoyl)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: 15.515199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0727663
• LogD (pH = 7.4): -2.8880591
• Log P: -0.65930367
• 摩尔折射率: 116.8387 cm^3
• 极化性: 40.23831 Å^3
• 极化表面积: 73.71 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: -0.29
• LOG S: -3.01
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 6