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

• ChemBase编号: 510531
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c12n(nc(c1)CNC(=O)Nc1ccccc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(Nc1ccccc1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C21H29N5O/c27-21(23-17-8-3-1-4-9-17)22-15-18-14-20-16-25(12-7-13-26(20)24-18)19-10-5-2-6-11-19/h1,3-4,8-9,14,19H,2,5-7,10-13,15-16H2,(H2,22,23,27)
• InChIKey: ZWQYWQLKAFCDKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.545494
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.29717293
• LogD (pH = 7.4): 2.0704076
• Log P: 2.883995
• 摩尔折射率: 119.819 cm^3
• 极化性: 41.14343 Å^3
• 极化表面积: 62.19 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: 2
• Log P: 2.86
• LOG S: -4.32
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4