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

• ChemBase编号: 683917
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1cc(c2[nH]cnc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1[nH]cnc1)CCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C19H22N6O/c26-19(6-5-16-10-17-11-20-7-2-8-25(17)24-16)23-15-4-1-3-14(9-15)18-12-21-13-22-18/h1,3-4,9-10,12-13,20H,2,5-8,11H2,(H,21,22)(H,23,26)
• InChIKey: SLOJAZJFLHRKHX-UHFFFAOYSA-N

名称和登记号

名称

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

JChem

• Acid pKa: 12.267207
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7939944
• LogD (pH = 7.4): -0.71313643
• Log P: 0.6071819
• 摩尔折射率: 112.7139 cm^3
• 极化性: 39.287567 Å^3
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.07
• LOG S: -2.67
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 5