N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 506760
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12n(nc(c1)CNC(=O)Cc1cnccc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(Cc1cccnc1)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C20H25N5O2/c26-19(10-15-4-2-7-21-12-15)22-13-17-11-18-14-24(8-3-9-25(18)23-17)20(27)16-5-1-6-16/h2,4,7,11-12,16H,1,3,5-6,8-10,13-14H2,(H,22,26)
• InChIKey: KVMFDAZWZIQMKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(pyridin-3-yl)acetamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.774315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16388112
• LogD (pH = 7.4): 0.24380459
• Log P: 0.24495211
• 摩尔折射率: 112.5094 cm^3
• 极化性: 38.89627 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: -0.77
• LOG S: -1.23
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5