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

• ChemBase编号: 377913
• 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)N(C)C)CCCN(C2)Cc1cc(c(cc1)C)C
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H29N5O/c1-15-6-7-17(10-16(15)2)13-24-8-5-9-25-19(14-24)11-18(22-25)12-21-20(26)23(3)4/h6-7,10-11H,5,8-9,12-14H2,1-4H3,(H,21,26)
• InChIKey: XYQTVCHQRMPIJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(3,4-dimethylphenyl)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-[(3,4-dimethylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-{[5-(3,4-dimethylbenzyl)-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: 14.978994
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.032912213
• LogD (pH = 7.4): 1.6776457
• Log P: 2.0421479
• 摩尔折射率: 116.8381 cm^3
• 极化性: 39.8851 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 1.49
• LOG S: -3.06
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4