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

• ChemBase编号: 710551
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: c12n(nc(c1)CNC(=O)Nc1c(Cl)cccc1C)CCCN(C2)C(=O)C
• Canonical SMILES: O=C(Nc1c(C)cccc1Cl)NCc1cc2n(n1)CCCN(C2)C(=O)C
• InChI: InChI=1S/C18H22ClN5O2/c1-12-5-3-6-16(19)17(12)21-18(26)20-10-14-9-15-11-23(13(2)25)7-4-8-24(15)22-14/h3,5-6,9H,4,7-8,10-11H2,1-2H3,(H2,20,21,26)
• InChIKey: WLHYDCQBJRVCQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.4290787
• Log P: 1.4290849
• 摩尔折射率: 112.922 cm^3
• 极化性: 37.96356 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.248223
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4290564

Provided by Chembridge

• Log P: 1.29
• LOG S: -3.04
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2