1-{6-[({5-cyclobutanecarbonyl-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: 432278
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12n(nc(c1)CNc1ncc(C(=O)C)cc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1ccc(cn1)C(=O)C)C1CCC1
• InChI: InChI=1S/C20H25N5O2/c1-14(26)16-6-7-19(21-11-16)22-12-17-10-18-13-24(8-3-9-25(18)23-17)20(27)15-4-2-5-15/h6-7,10-11,15H,2-5,8-9,12-13H2,1H3,(H,21,22)
• InChIKey: KSXMFWQCCIMPPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[({5-cyclobutanecarbonyl-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-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]pyridin-3-yl}ethanone
• 别名: 1-[6-({[5-(cyclobutylcarbonyl)-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): 0.6359657
• LogD (pH = 7.4): 0.81251884
• Log P: 0.8153535
• 摩尔折射率: 115.393 cm^3
• 极化性: 38.883488 Å^3
• 极化表面积: 80.12 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: 1.15
• LOG S: -2.86
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5