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

• ChemBase编号: 837086
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCc1cnccc1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCc1cccnc1
• InChI: InChI=1S/C17H20N6/c1-3-14(12-18-5-1)4-9-22-10-7-20-17(22)16-11-15-13-19-6-2-8-23(15)21-16/h1,3,5,7,10-12,19H,2,4,6,8-9,13H2
• InChIKey: XSTBVCQHSFSYLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]pyridine
• IUPAC传统名: 3-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)ethyl]pyridine
• 别名: 2-{1-[2-(3-pyridinyl)ethyl]-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): -2.2564905
• LogD (pH = 7.4): -0.374794
• Log P: 1.0791792
• 摩尔折射率: 110.7751 cm^3
• 极化性: 34.530113 Å^3
• 极化表面积: 60.56 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: 4
• 质子供体: 1
• Log P: -0.52
• LOG S: -0.01
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 4