1-(2-phenoxyphenyl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}urea

• ChemBase编号: 508997
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n12nc(cc1CNCCC2)CNC(=O)Nc1c(Oc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1Oc1ccccc1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H23N5O2/c27-21(23-14-16-13-17-15-22-11-6-12-26(17)25-16)24-19-9-4-5-10-20(19)28-18-7-2-1-3-8-18/h1-5,7-10,13,22H,6,11-12,14-15H2,(H2,23,24,27)
• InChIKey: ODWUMVYADXVXTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.850853
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.6835671
• LogD (pH = 7.4): 0.9449387
• Log P: 2.2019637
• 摩尔折射率: 119.7509 cm^3
• 极化性: 41.1506 Å^3
• 极化表面积: 80.21 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: 4
• 质子供体: 3
• Log P: 2.34
• LOG S: -3.95
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 5