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

• ChemBase编号: 353612
• 分子式: C19H35N5O
• 平均质量: 349.5141
• 单一同位素质量: 349.28416077
• SMILES: c12n(nc(c1)CCC(=O)NCCN(C)C)CCCN(C2)CC(C)(C)C
• Canonical SMILES: CN(CCNC(=O)CCc1nn2c(c1)CN(CCC2)CC(C)(C)C)C
• InChI: InChI=1S/C19H35N5O/c1-19(2,3)15-23-10-6-11-24-17(14-23)13-16(21-24)7-8-18(25)20-9-12-22(4)5/h13H,6-12,14-15H2,1-5H3,(H,20,25)
• InChIKey: RXUWVFFHNAMUKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.707319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.5939465
• LogD (pH = 7.4): -1.0932277
• Log P: 1.1648535
• 摩尔折射率: 114.6431 cm^3
• 极化性: 40.048832 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.52
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 8