N-cyclopropyl-3-{5-[(2-methylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 684371
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)Cc1c(C)cccc1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)Cc1ccccc1C
• InChI: InChI=1S/C21H28N4O/c1-16-5-2-3-6-17(16)14-24-11-4-12-25-20(15-24)13-19(23-25)9-10-21(26)22-18-7-8-18/h2-3,5-6,13,18H,4,7-12,14-15H2,1H3,(H,22,26)
• InChIKey: FYBNUINCYGEJHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.489162
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13953939
• LogD (pH = 7.4): 1.8143309
• Log P: 2.227364
• 摩尔折射率: 115.3467 cm^3
• 极化性: 39.943863 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.81
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6