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

• ChemBase编号: 412445
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1cscc1
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)Cc1cscc1
• InChI: InChI=1S/C16H23N5OS/c1-19(2)16(22)17-9-14-8-15-11-20(5-3-6-21(15)18-14)10-13-4-7-23-12-13/h4,7-8,12H,3,5-6,9-11H2,1-2H3,(H,17,22)
• InChIKey: XHOHOZXGPWQQEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8269415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.102354
• LogD (pH = 7.4): 0.4930853
• Log P: 0.79574716
• 摩尔折射率: 103.8615 cm^3
• 极化性: 35.026424 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.15
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4