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

• ChemBase编号: 781944
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c12n(nc(c1)CNC(=O)NC(CC)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: CCC(NC(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1)C
• InChI: InChI=1S/C19H33N5O/c1-3-15(2)21-19(25)20-13-16-12-18-14-23(10-7-11-24(18)22-16)17-8-5-4-6-9-17/h12,15,17H,3-11,13-14H2,1-2H3,(H2,20,21,25)
• InChIKey: WXOBETZMALLWEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(butan-2-yl)-1-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• IUPAC传统名: 1-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(sec-butyl)urea
• 别名: N-(sec-butyl)-N'-[(5-cyclohexyl-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: 14.822419
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.42449024
• LogD (pH = 7.4): 1.3487446
• Log P: 2.1623318
• 摩尔折射率: 111.952 cm^3
• 极化性: 38.927643 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.56
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5