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

• ChemBase编号: 443831
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c1(c(onc1C)C)CN1Cc2n(nc(c2)CCC(=O)NCCO)CCC1
• Canonical SMILES: OCCNC(=O)CCc1cc2n(n1)CCCN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C18H27N5O3/c1-13-17(14(2)26-21-13)12-22-7-3-8-23-16(11-22)10-15(20-23)4-5-18(25)19-6-9-24/h10,24H,3-9,11-12H2,1-2H3,(H,19,25)
• InChIKey: PRBVMGOWVVQRAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(dimethyl-1,2-oxazol-4-yl)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-[(dimethyl-1,2-oxazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-(2-hydroxyethyl)propanamide
• 别名: 3-{5-[(3,5-dimethyl-4-isoxazolyl)methyl]-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: 15.138789
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.363618
• LogD (pH = 7.4): -0.9268086
• Log P: -0.74624705
• 摩尔折射率: 110.5698 cm^3
• 极化性: 37.24256 Å^3
• 极化表面积: 96.42 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: 6
• 质子供体: 2
• Log P: -1.4
• LOG S: -1.95
• 极化表面积: 96.42 Å^2
• 可自由旋转的化学键: 7