2-({2-[(3-methoxypiperidin-1-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-6-methylpyridine

• ChemBase编号: 836281
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c12n(nc(c1)CN1CC(OC)CCC1)CCCN(C2)Cc1nc(ccc1)C
• Canonical SMILES: COC1CCCN(C1)Cc1nn2c(c1)CN(CCC2)Cc1cccc(n1)C
• InChI: InChI=1S/C21H31N5O/c1-17-6-3-7-18(22-17)13-24-10-5-11-26-20(15-24)12-19(23-26)14-25-9-4-8-21(16-25)27-2/h3,6-7,12,21H,4-5,8-11,13-16H2,1-2H3
• InChIKey: ICIVNPRXBPOPIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(3-methoxypiperidin-1-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-6-methylpyridine
• IUPAC传统名: 2-({2-[(3-methoxypiperidin-1-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-6-methylpyridine
• 别名: 2-[(3-methoxy-1-piperidinyl)methyl]-5-[(6-methyl-2-pyridinyl)methyl]-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): -1.8127048
• LogD (pH = 7.4): 0.9810873
• Log P: 1.312039
• 摩尔折射率: 119.0782 cm^3
• 极化性: 41.895596 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.17
• LOG S: 0.27
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5