ethyl N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}carbamate

• ChemBase编号: 709536
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: c12n(nc(c1)CNC(=O)OCC)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: CCOC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C14H23N5O3/c1-4-22-13(20)15-9-11-8-12-10-18(14(21)17(2)3)6-5-7-19(12)16-11/h8H,4-7,9-10H2,1-3H3,(H,15,20)
• InChIKey: NMCQFLAHQHFIDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9085245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5062028
• LogD (pH = 7.4): -0.506175
• Log P: -0.5061745
• 摩尔折射率: 92.7865 cm^3
• 极化性: 30.98598 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -2.84
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4