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

• ChemBase编号: 542400
• 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)N(C)C)CCCN(C2)Cc1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C20H29N5O2/c1-15-10-19(27-4)7-6-16(15)13-24-8-5-9-25-18(14-24)11-17(22-25)12-21-20(26)23(2)3/h6-7,10-11H,5,8-9,12-14H2,1-4H3,(H,21,26)
• InChIKey: HXNPOWSYWWVMMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.797157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6099671
• LogD (pH = 7.4): 1.0230056
• Log P: 1.3710554
• 摩尔折射率: 118.2601 cm^3
• 极化性: 40.641144 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 0.95
• LOG S: -2.72
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5