N-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 625545
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1cc(C2=NCCN2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C1=NCCN1)CCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C19H24N6O/c26-18(6-5-16-12-17-13-20-7-2-10-25(17)24-16)23-15-4-1-3-14(11-15)19-21-8-9-22-19/h1,3-4,11-12,20H,2,5-10,13H2,(H,21,22)(H,23,26)
• InChIKey: KWMGWCPOCOBENJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.61
• 极化表面积: 83.34 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3
• Log P: -0.55

JChem

• 摩尔折射率: 113.7053 cm^3
• 极化性: 38.17833 Å^3
• 极化表面积: 83.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.916781
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.8837504
• LogD (pH = 7.4): -2.6295156
• Log P: 0.40865442