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

• ChemBase编号: 579826
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCCN(C2)Cc1c(ncs1)C
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CCC2)Cc1scnc1C
• InChI: InChI=1S/C17H25N5O2S/c1-13-16(25-12-19-13)11-21-6-2-7-22-15(10-21)9-14(20-22)3-4-17(24)18-5-8-23/h9,12,23H,2-8,10-11H2,1H3,(H,18,24)
• InChIKey: HMJVBNRSNYBUAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-{5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-{5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-(2-hydroxyethyl)-3-{5-[(4-methyl-1,3-thiazol-5-yl)methyl]-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: 15.145176
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2662072
• LogD (pH = 7.4): -0.7502676
• Log P: -0.5191216
• 摩尔折射率: 108.9706 cm^3
• 极化性: 37.26728 Å^3
• 极化表面积: 83.28 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: 5
• 质子供体: 2
• Log P: -1.5
• LOG S: -1.88
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7