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

• ChemBase编号: 788549
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(nc2c(o1)cccc2)N1Cc2n(nc(c2)CCC(=O)NCCO)CCC1
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CCC2)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H23N5O3/c25-11-8-20-18(26)7-6-14-12-15-13-23(9-3-10-24(15)22-14)19-21-16-4-1-2-5-17(16)27-19/h1-2,4-5,12,25H,3,6-11,13H2,(H,20,26)
• InChIKey: IYKPWHUYLUJVII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1,3-benzoxazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide
• IUPAC传统名: 3-[5-(1,3-benzoxazol-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide
• 别名: 3-[5-(1,3-benzoxazol-2-yl)-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: 14.858095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7557404
• LogD (pH = 7.4): 0.755792
• Log P: 0.75579274
• 摩尔折射率: 111.4109 cm^3
• 极化性: 38.962315 Å^3
• 极化表面积: 96.42 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: 5
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.47
• 极化表面积: 96.42 Å^2
• 可自由旋转的化学键: 6