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

• ChemBase编号: 346216
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c12n(nc(c1)CNC(=O)Nc1cc(ccc1)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)Nc1cccc(c1)C)C
• InChI: InChI=1S/C20H29N5O/c1-15(2)13-24-8-5-9-25-19(14-24)11-18(23-25)12-21-20(26)22-17-7-4-6-16(3)10-17/h4,6-7,10-11,15H,5,8-9,12-14H2,1-3H3,(H2,21,22,26)
• InChIKey: RNDDXBJVBBOCJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylphenyl)-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-(3-methylphenyl)-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'-(3-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.551204
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.022361292
• LogD (pH = 7.4): 1.7310394
• Log P: 2.842449
• 摩尔折射率: 117.5902 cm^3
• 极化性: 39.953274 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: 2.67
• LOG S: -4.07
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5