N,N-dimethyl-2-{4-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperazin-1-yl}acetamide

• ChemBase编号: 470251
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)N1CCN(CC(=O)N(C)C)CC1
• Canonical SMILES: O=C(N(C)C)CN1CCN(CC1)C(=O)c1nn2c(c1)CN(CCC2)C(C)C
• InChI: InChI=1S/C19H32N6O2/c1-15(2)24-6-5-7-25-16(13-24)12-17(20-25)19(27)23-10-8-22(9-11-23)14-18(26)21(3)4/h12,15H,5-11,13-14H2,1-4H3
• InChIKey: FTLFYMFYCJVNEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{4-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperazin-1-yl}acetamide
• IUPAC传统名: 2-(4-{5-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}piperazin-1-yl)-N,N-dimethylacetamide
• 别名: 2-{4-[(5-isopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)carbonyl]piperazin-1-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7460308
• LogD (pH = 7.4): -0.8089341
• Log P: -0.4263233
• 摩尔折射率: 117.6955 cm^3
• 极化性: 40.34216 Å^3
• 极化表面积: 64.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.46
• 极化表面积: 64.92 Å^2
• 可自由旋转的化学键: 4