3-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-(2,5-dimethylphenyl)urea

• ChemBase编号: 379684
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c12n(nc(c1)CNC(=O)Nc1c(ccc(c1)C)C)CCCN(C2)C(=O)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C19H25N5O2/c1-13-5-6-14(2)18(9-13)21-19(26)20-11-16-10-17-12-23(15(3)25)7-4-8-24(17)22-16/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H2,20,21,26)
• InChIKey: VJRDLSFKEMWJDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.729322
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3384333
• LogD (pH = 7.4): 1.338461
• Log P: 1.3384616
• 摩尔折射率: 113.1584 cm^3
• 极化性: 37.809692 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.85
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3