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

• ChemBase编号: 497058
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H25N5O3/c1-22(2)19(25)20-10-15-9-16-12-23(6-3-7-24(16)21-15)11-14-4-5-17-18(8-14)27-13-26-17/h4-5,8-9H,3,6-7,10-13H2,1-2H3,(H,20,25)
• InChIKey: JIVKFEJGVXNIQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.749965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2264078
• LogD (pH = 7.4): 0.35280818
• Log P: 0.63853866
• 摩尔折射率: 112.5226 cm^3
• 极化性: 38.84599 Å^3
• 极化表面积: 71.86 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: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.27
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 4