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

• ChemBase编号: 461027
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H27N5O/c1-25(2)22(28)23-14-20-13-21-16-26(10-5-11-27(21)24-20)15-17-8-9-18-6-3-4-7-19(18)12-17/h3-4,6-9,12-13H,5,10-11,14-16H2,1-2H3,(H,23,28)
• InChIKey: LBQMAYYDTKQFBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-{[5-(naphthalen-2-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-(naphthalen-2-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}urea
• 别名: N,N-dimethyl-N'-{[5-(2-naphthylmethyl)-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: 14.99311
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.035638716
• LogD (pH = 7.4): 1.6635063
• Log P: 2.004782
• 摩尔折射率: 123.2059 cm^3
• 极化性: 43.88154 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: 1.8
• LOG S: -3.49
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4