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

• ChemBase编号: 758766
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCCN(C2)Cc1cc(F)ccc1
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CCC2)Cc1cccc(c1)F
• InChI: InChI=1S/C19H25FN4O2/c20-16-4-1-3-15(11-16)13-23-8-2-9-24-18(14-23)12-17(22-24)5-6-19(26)21-7-10-25/h1,3-4,11-12,25H,2,5-10,13-14H2,(H,21,26)
• InChIKey: NWGOBXNEMUQZOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.199937
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2656527
• LogD (pH = 7.4): 0.3611313
• Log P: 0.700978
• 摩尔折射率: 109.603 cm^3
• 极化性: 37.36683 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.13
• LOG S: -3.03
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7