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

• ChemBase编号: 387837
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C17H29N5O/c1-20(2)17(23)18-12-14-11-16-13-21(9-6-10-22(16)19-14)15-7-4-3-5-8-15/h11,15H,3-10,12-13H2,1-2H3,(H,18,23)
• InChIKey: YTXCLRKDMGZIDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• IUPAC传统名: 1-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-[(5-cyclohexyl-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: 15.063981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4967195
• LogD (pH = 7.4): 0.2765154
• Log P: 1.0901027
• 摩尔折射率: 103.1573 cm^3
• 极化性: 35.24712 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.57
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3