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

• ChemBase编号: 824713
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c12n(nc(c1)CNC(=O)C(=O)Nc1ccccc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)C(=O)Nc1ccccc1)N(C)C
• InChI: InChI=1S/C19H24N6O3/c1-23(2)19(28)24-9-6-10-25-16(13-24)11-15(22-25)12-20-17(26)18(27)21-14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10,12-13H2,1-2H3,(H,20,26)(H,21,27)
• InChIKey: YHNIMBQCLVEDPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.179144
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.08840676
• LogD (pH = 7.4): -0.088445544
• Log P: -0.088377535
• 摩尔折射率: 116.4865 cm^3
• 极化性: 39.212746 Å^3
• 极化表面积: 99.57 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: 2
• Log P: 0.13
• LOG S: -3.42
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 4