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

• ChemBase编号: 852248
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c12n(nc(c1)CNC(=O)NC1CCCC1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(NC1CCCC1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H33N5O/c26-20(22-16-7-4-5-8-16)21-14-17-13-19-15-24(11-6-12-25(19)23-17)18-9-2-1-3-10-18/h13,16,18H,1-12,14-15H2,(H2,21,22,26)
• InChIKey: SVMPAVSGNDUUIL-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-cyclopentylurea
• IUPAC传统名: 3-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-cyclopentylurea
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-N'-cyclopentylurea

理论计算性质

JChem

• Acid pKa: 14.76821
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.36569378
• LogD (pH = 7.4): 1.4075412
• Log P: 2.2211285
• 摩尔折射率: 114.6738 cm^3
• 极化性: 40.04129 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: 2.23
• LOG S: -3.73
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4