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

• ChemBase编号: 747002
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c12n(nc(c1)CNC(=O)NCc1c(C)cccc1)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)NCc1ccccc1C)C
• InChI: InChI=1S/C21H31N5O/c1-16(2)14-25-9-6-10-26-20(15-25)11-19(24-26)13-23-21(27)22-12-18-8-5-4-7-17(18)3/h4-5,7-8,11,16H,6,9-10,12-15H2,1-3H3,(H2,22,23,27)
• InChIKey: ZBICEKYOEIMBAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.860605
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.31545672
• LogD (pH = 7.4): 1.4379442
• Log P: 2.5493536
• 摩尔折射率: 120.6444 cm^3
• 极化性: 41.80557 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.88
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6