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

• ChemBase编号: 439194
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: c1(c2n(c3cc(cnc3)C)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: Cc1cncc(c1)n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H18N6/c1-12-7-13(10-18-9-12)21-6-4-19-16(21)15-8-14-11-17-3-2-5-22(14)20-15/h4,6-10,17H,2-3,5,11H2,1H3
• InChIKey: BTQILOCIHJINGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)pyridine
• IUPAC传统名: 3-methyl-5-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)pyridine
• 别名: 2-[1-(5-methyl-3-pyridinyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1556153
• LogD (pH = 7.4): -0.21876091
• Log P: 1.2374246
• 摩尔折射率: 116.5456 cm^3
• 极化性: 33.45959 Å^3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -0.91
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 2