3-{5-cyclopentyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-[2-(dimethylamino)ethyl]propanamide

• ChemBase编号: 667527
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c12n(nc(c1)CCC(=O)NCCN(C)C)CCCN(C2)C1CCCC1
• Canonical SMILES: CN(CCNC(=O)CCc1nn2c(c1)CN(CCC2)C1CCCC1)C
• InChI: InChI=1S/C19H33N5O/c1-22(2)13-10-20-19(25)9-8-16-14-18-15-23(17-6-3-4-7-17)11-5-12-24(18)21-16/h14,17H,3-13,15H2,1-2H3,(H,20,25)
• InChIKey: WHMHZWAWFDKPDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-cyclopentyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-[2-(dimethylamino)ethyl]propanamide
• IUPAC传统名: 3-{5-cyclopentyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-[2-(dimethylamino)ethyl]propanamide
• 别名: 3-(5-cyclopentyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-N-[2-(dimethylamino)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.603402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.628397
• LogD (pH = 7.4): -1.1057364
• Log P: 0.8972513
• 摩尔折射率: 112.914 cm^3
• 极化性: 39.31936 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.27
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7