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

• ChemBase编号: 733215
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H25N5OS/c1-13-16(24-12-19-13)6-9-21(2)17(23)5-4-14-10-15-11-18-7-3-8-22(15)20-14/h10,12,18H,3-9,11H2,1-2H3
• InChIKey: NJODVIWIZSFPFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.595894
• LogD (pH = 7.4): -0.97414434
• Log P: 0.30026975
• 摩尔折射率: 107.1457 cm^3
• 极化性: 36.6183 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.9
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6