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

• ChemBase编号: 693083
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)CCOc1ccccc1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)CCOc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c26-21(22-17-7-8-17)10-9-18-15-19-16-24(11-4-12-25(19)23-18)13-14-27-20-5-2-1-3-6-20/h1-3,5-6,15,17H,4,7-14,16H2,(H,22,26)
• InChIKey: BNYBJMBVLVPYMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[5-(2-phenoxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[5-(2-phenoxyethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• 别名: N-cyclopropyl-3-[5-(2-phenoxyethyl)-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: 15.460425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.514506
• LogD (pH = 7.4): 1.1805916
• Log P: 1.633519
• 摩尔折射率: 116.2451 cm^3
• 极化性: 40.698536 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.91
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8