propyl 2-({methyl[(3-methylthiophen-2-yl)methyl]amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate

• ChemBase编号: 544235
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c12n(nc(c1)CN(Cc1c(ccs1)C)C)CCCN(C(=O)OCCC)C2
• Canonical SMILES: CCCOC(=O)N1CCCn2c(C1)cc(n2)CN(Cc1sccc1C)C
• InChI: InChI=1S/C19H28N4O2S/c1-4-9-25-19(24)22-7-5-8-23-17(13-22)11-16(20-23)12-21(3)14-18-15(2)6-10-26-18/h6,10-11H,4-5,7-9,12-14H2,1-3H3
• InChIKey: ZZEAYXLCYGGMMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 2-({methyl[(3-methylthiophen-2-yl)methyl]amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• IUPAC传统名: propyl 2-({methyl[(3-methylthiophen-2-yl)methyl]amino}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• 别名: propyl 2-({methyl[(3-methyl-2-thienyl)methyl]amino}methyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3518322
• LogD (pH = 7.4): 2.839144
• Log P: 3.050099
• 摩尔折射率: 116.0096 cm^3
• 极化性: 40.101364 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.14
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7