1-[(3-methylpyridin-2-yl)methyl]-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}piperazine

• ChemBase编号: 401356
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(c1nn2c(c1)CNCCC2)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C19H26N6O/c1-15-4-2-6-21-18(15)14-23-8-10-24(11-9-23)19(26)17-12-16-13-20-5-3-7-25(16)22-17/h2,4,6,12,20H,3,5,7-11,13-14H2,1H3
• InChIKey: DVZBHSWFQYRMCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}piperazine
• 别名: 2-({4-[(3-methylpyridin-2-yl)methyl]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: 1
• LogD (pH = 5.5): -2.5866332
• LogD (pH = 7.4): -0.49365202
• Log P: 0.4005469
• 摩尔折射率: 112.5079 cm^3
• 极化性: 38.525665 Å^3
• 极化表面积: 66.29 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: 1
• Log P: -0.001
• LOG S: -1.79
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3