1-{6-[({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]pyridin-3-yl}ethan-1-one

• ChemBase编号: 836375
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c12n(nc(c1)CNc1ncc(C(=O)C)cc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: CC(=O)c1ccc(nc1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C21H29N5O/c1-16(27)17-8-9-21(22-13-17)23-14-18-12-20-15-25(10-5-11-26(20)24-18)19-6-3-2-4-7-19/h8-9,12-13,19H,2-7,10-11,14-15H2,1H3,(H,22,23)
• InChIKey: CSCNLOJHWLOQKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{6-[({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]pyridin-3-yl}ethanone
• 别名: 1-(6-{[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amino}pyridin-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 16.072887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.60282415
• LogD (pH = 7.4): 1.346924
• Log P: 2.163365
• 摩尔折射率: 120.1358 cm^3
• 极化性: 40.946674 Å^3
• 极化表面积: 63.05 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: 2.75
• LOG S: -3.22
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5