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

• ChemBase编号: 534166
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)CC1CCCCC1
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)CC1CCCCC1
• InChI: InChI=1S/C18H31N5O/c1-21(2)18(24)19-12-16-11-17-14-22(9-6-10-23(17)20-16)13-15-7-4-3-5-8-15/h11,15H,3-10,12-14H2,1-2H3,(H,19,24)
• InChIKey: OZTGNOPFOPHDPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(cyclohexylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3,3-dimethylurea
• IUPAC传统名: 1-{[5-(cyclohexylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3,3-dimethylurea
• 别名: N'-{[5-(cyclohexylmethyl)-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: 14.963547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.308991
• LogD (pH = 7.4): 0.46300173
• Log P: 1.4051154
• 摩尔折射率: 107.8881 cm^3
• 极化性: 37.087082 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: 1.75
• LOG S: -3.13
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4