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

• ChemBase编号: 537039
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c12n(nc(c1)CNC(=O)C1(OCCC1)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)C1(C)CCCO1)N(C)C
• InChI: InChI=1S/C17H27N5O3/c1-17(6-4-9-25-17)15(23)18-11-13-10-14-12-21(16(24)20(2)3)7-5-8-22(14)19-13/h10H,4-9,11-12H2,1-3H3,(H,18,23)
• InChIKey: PJFCHGPWUJRLJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[(2-methyloxolan-2-yl)formamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{[(2-methyloxolan-2-yl)formamido]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-({[(2-methyltetrahydrofuran-2-yl)carbonyl]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: 13.095319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.60590386
• LogD (pH = 7.4): -0.6058766
• Log P: -0.6058755
• 摩尔折射率: 104.8673 cm^3
• 极化性: 35.76195 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.09
• LOG S: -2.13
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3