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

• ChemBase编号: 784229
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)CC1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C19H34N6O/c1-4-23-8-5-7-16(13-23)14-24-9-6-10-25-18(15-24)11-17(21-25)12-20-19(26)22(2)3/h11,16H,4-10,12-15H2,1-3H3,(H,20,26)
• InChIKey: KWQGXAZTJSUIAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(1-ethylpiperidin-3-yl)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-[(1-ethylpiperidin-3-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-({5-[(1-ethylpiperidin-3-yl)methyl]-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: 14.970968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1949806
• LogD (pH = 7.4): -2.1845558
• Log P: 0.17660365
• 摩尔折射率: 117.062 cm^3
• 极化性: 40.455326 Å^3
• 极化表面积: 56.64 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: 0.52
• LOG S: -2.29
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 5