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

• ChemBase编号: 623192
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C(=O)Cc1sccc1)C2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)C(=O)Cc1cccs1
• InChI: InChI=1S/C19H24N4O2S/c24-18(20-14-4-5-14)7-6-15-11-16-13-22(8-2-9-23(16)21-15)19(25)12-17-3-1-10-26-17/h1,3,10-11,14H,2,4-9,12-13H2,(H,20,24)
• InChIKey: IMBCONWFLCOEDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{5-[2-(thiophen-2-yl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{5-[2-(thiophen-2-yl)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-cyclopropyl-3-[5-(2-thienylacetyl)-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: 15.25634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.96353585
• LogD (pH = 7.4): 0.96358436
• Log P: 0.963585
• 摩尔折射率: 111.5759 cm^3
• 极化性: 38.46915 Å^3
• 极化表面积: 67.23 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: 0.28
• LOG S: -3.46
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6