5-acetyl-N-[1-(3-methoxyphenyl)ethyl]-N-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 721612
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N(C(c1cc(OC)ccc1)C)C
• Canonical SMILES: COc1cccc(c1)C(N(C(=O)c1nn2c(c1)CN(CCC2)C(=O)C)C)C
• InChI: InChI=1S/C20H26N4O3/c1-14(16-7-5-8-18(11-16)27-4)22(3)20(26)19-12-17-13-23(15(2)25)9-6-10-24(17)21-19/h5,7-8,11-12,14H,6,9-10,13H2,1-4H3
• InChIKey: MNFCYBZAWIKHLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[1-(3-methoxyphenyl)ethyl]-N-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-[1-(3-methoxyphenyl)ethyl]-N-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-acetyl-N-[1-(3-methoxyphenyl)ethyl]-N-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0450516
• LogD (pH = 7.4): 1.0450525
• Log P: 1.0450525
• 摩尔折射率: 114.5436 cm^3
• 极化性: 39.155132 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 0.06
• LOG S: -3.26
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4