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

• ChemBase编号: 515576
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c12n(nc(c1)CNC(=O)Nc1cc(OC)ccc1)CCCN(C2)CC(C)C
• Canonical SMILES: COc1cccc(c1)NC(=O)NCc1nn2c(c1)CN(CCC2)CC(C)C
• InChI: InChI=1S/C20H29N5O2/c1-15(2)13-24-8-5-9-25-18(14-24)10-17(23-25)12-21-20(26)22-16-6-4-7-19(11-16)27-3/h4,6-7,10-11,15H,5,8-9,12-14H2,1-3H3,(H2,21,22,26)
• InChIKey: AIBOAIAPHOKDGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.122133
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.69345385
• LogD (pH = 7.4): 1.0599463
• Log P: 2.1713564
• 摩尔折射率: 119.0122 cm^3
• 极化性: 40.708294 Å^3
• 极化表面积: 71.42 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: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.98
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6