3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1-[2-(thiophen-2-yl)ethyl]urea

• ChemBase编号: 466217
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: n12nc(cc1CNCCC2)CNC(=O)NCCc1sccc1
• Canonical SMILES: O=C(NCc1nn2c(c1)CNCCC2)NCCc1cccs1
• InChI: InChI=1S/C15H21N5OS/c21-15(17-6-4-14-3-1-8-22-14)18-10-12-9-13-11-16-5-2-7-20(13)19-12/h1,3,8-9,16H,2,4-7,10-11H2,(H2,17,18,21)
• InChIKey: JSTXVQJAPRQBDK-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-ylmethyl}-1-[2-(thiophen-2-yl)ethyl]urea
• IUPAC传统名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1-[2-(thiophen-2-yl)ethyl]urea
• 别名: N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-N'-[2-(2-thienyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 14.665557
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.2754123
• LogD (pH = 7.4): -0.6468962
• Log P: 0.61012375
• 摩尔折射率: 98.3196 cm^3
• 极化性: 33.19375 Å^3
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.11
• LOG S: -2.93
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 5