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

• ChemBase编号: 861289
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c12n(nc(c1)CNc1nc(C#N)ccc1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNc1cccc(n1)C#N
• InChI: InChI=1S/C17H22N6/c1-2-7-22-8-4-9-23-16(13-22)10-15(21-23)12-19-17-6-3-5-14(11-18)20-17/h3,5-6,10H,2,4,7-9,12-13H2,1H3,(H,19,20)
• InChIKey: CQWJHQATICHQBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]pyridine-2-carbonitrile
• IUPAC传统名: 6-[({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]pyridine-2-carbonitrile
• 别名: 6-{[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amino}pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 18.27223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.004817
• LogD (pH = 7.4): 0.73315614
• Log P: 1.9277236
• 摩尔折射率: 103.341 cm^3
• 极化性: 34.25208 Å^3
• 极化表面积: 69.77 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.45
• 极化表面积: 69.77 Å^2
• 可自由旋转的化学键: 5