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

• ChemBase编号: 622990
• 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)Nc1c(CC)cccc1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)Nc1ccccc1CC
• InChI: InChI=1S/C20H29N5O/c1-3-10-24-11-7-12-25-18(15-24)13-17(23-25)14-21-20(26)22-19-9-6-5-8-16(19)4-2/h5-6,8-9,13H,3-4,7,10-12,14-15H2,1-2H3,(H2,21,22,26)
• InChIKey: ATPWVHWRCWUDEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.659865
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.010059841
• LogD (pH = 7.4): 1.7275091
• Log P: 2.9220448
• 摩尔折射率: 117.7196 cm^3
• 极化性: 39.953003 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: 2.85
• LOG S: -4.23
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6