3-{5-[2-(azepan-1-yl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-cyclopropylpropanamide

• ChemBase编号: 560706
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C(=O)CN1CCCCCC1)C2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)C(=O)CN1CCCCCC1
• InChI: InChI=1S/C21H33N5O2/c27-20(22-17-6-7-17)9-8-18-14-19-15-25(12-5-13-26(19)23-18)21(28)16-24-10-3-1-2-4-11-24/h14,17H,1-13,15-16H2,(H,22,27)
• InChIKey: VAWSGNSWXAHHQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(azepan-1-yl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-cyclopropylpropanamide
• IUPAC传统名: 3-{5-[2-(azepan-1-yl)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-cyclopropylpropanamide
• 别名: 3-[5-(1-azepanylacetyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.25634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1860015
• LogD (pH = 7.4): -0.41268
• Log P: 0.40279707
• 摩尔折射率: 120.1361 cm^3
• 极化性: 42.04668 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.66
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6