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

• ChemBase编号: 677100
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n12nc(cc1CNCCC2)CNC(=O)Nc1c(c2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1ccccc1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H23N5O/c27-21(23-14-17-13-18-15-22-11-6-12-26(18)25-17)24-20-10-5-4-9-19(20)16-7-2-1-3-8-16/h1-5,7-10,13,22H,6,11-12,14-15H2,(H2,23,24,27)
• InChIKey: FQNLFWXBPZQKBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylphenyl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}urea
• IUPAC传统名: 1-(2-phenylphenyl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}urea
• 别名: N-biphenyl-2-yl-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: 12.893188
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.5366336
• LogD (pH = 7.4): 1.0918816
• Log P: 2.348902
• 摩尔折射率: 118.6463 cm^3
• 极化性: 41.79296 Å^3
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.12
• LOG S: -3.65
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 4