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

• ChemBase编号: 792103
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C20H27N5O2/c1-23-9-5-11-25-17(13-23)12-19(22-25)20(26)24-10-4-7-18(14-24)27-15-16-6-2-3-8-21-16/h2-3,6,8,12,18H,4-5,7,9-11,13-15H2,1H3
• InChIKey: PILPOFHOAGIXLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 5-methyl-2-{[3-(pyridin-2-ylmethoxy)piperidin-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): -0.69542676
• LogD (pH = 7.4): 0.6901079
• Log P: 0.8416429
• 摩尔折射率: 114.966 cm^3
• 极化性: 39.614887 Å^3
• 极化表面积: 63.49 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: 0.28
• LOG S: -2.14
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4