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

• ChemBase编号: 729339
• 分子式: C18H21N5OS2
• 平均质量: 387.52224
• 单一同位素质量: 387.11875232
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCc1nc(sc1)c1sccc1
• Canonical SMILES: O=C(NCc1csc(n1)c1cccs1)CCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C18H21N5OS2/c24-17(5-4-13-9-15-11-19-6-2-7-23(15)22-13)20-10-14-12-26-18(21-14)16-3-1-8-25-16/h1,3,8-9,12,19H,2,4-7,10-11H2,(H,20,24)
• InChIKey: ZSTFQRCRZJTOSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.97
• LOG S: -2.85
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 124.4773 cm^3
• 极化性: 40.12995 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.013862
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4883494
• LogD (pH = 7.4): 0.13310264
• Log P: 1.407513