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

• ChemBase编号: 759159
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: c1(c2n(C3CCN(Cc4cnccc4)CC3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H27N7/c1-3-17(14-22-6-1)16-26-10-4-18(5-11-26)27-12-8-24-21(27)20-13-19-15-23-7-2-9-28(19)25-20/h1,3,6,8,12-14,18,23H,2,4-5,7,9-11,15-16H2
• InChIKey: DOUAXGZCKZLMDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 3-{[4-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)piperidin-1-yl]methyl}pyridine
• 别名: 2-{1-[1-(3-pyridinylmethyl)-4-piperidinyl]-1H-imidazol-2-yl}-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): -5.0988374
• LogD (pH = 7.4): -1.7495311
• Log P: 0.81732404
• 摩尔折射率: 131.4712 cm^3
• 极化性: 42.772636 Å^3
• 极化表面积: 63.8 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: 1
• Log P: -0.69
• LOG S: -0.36
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 4