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

• ChemBase编号: 595801
• 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)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H27N5O/c1-25(2)22(28)23-14-19-13-20-16-26(11-6-12-27(20)24-19)15-18-9-5-8-17-7-3-4-10-21(17)18/h3-5,7-10,13H,6,11-12,14-16H2,1-2H3,(H,23,28)
• InChIKey: MVFLMFWVMCOXOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-{[5-(naphthalen-1-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-1-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}urea
• 别名: N,N-dimethyl-N'-{[5-(1-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: 15.025928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.04944268
• LogD (pH = 7.4): 1.6712637
• Log P: 2.004782
• 摩尔折射率: 123.2059 cm^3
• 极化性: 43.882298 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