1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-4-(oxolan-2-ylmethyl)piperazine

• ChemBase编号: 587527
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1CCN(CC2OCCC2)CC1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C18H29N5O2/c1-20-5-3-6-23-15(13-20)12-17(19-23)18(24)22-9-7-21(8-10-22)14-16-4-2-11-25-16/h12,16H,2-11,13-14H2,1H3
• InChIKey: ZZXCLYBUKKXEEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-4-(oxolan-2-ylmethyl)piperazine
• IUPAC传统名: 1-{5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-4-(oxolan-2-ylmethyl)piperazine
• 别名: 5-methyl-2-{[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]carbonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.651986
• LogD (pH = 7.4): -0.12979
• Log P: 0.10048992
• 摩尔折射率: 109.0826 cm^3
• 极化性: 37.252064 Å^3
• 极化表面积: 53.84 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: 5
• 质子供体: 0
• Log P: 0.09
• LOG S: -3.12
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 3