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

• ChemBase编号: 482087
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C18H29N7O/c1-4-7-24-10-6-19-17(24)14-23-8-5-9-25-16(13-23)11-15(21-25)12-20-18(26)22(2)3/h6,10-11H,4-5,7-9,12-14H2,1-3H3,(H,20,26)
• InChIKey: OLQUTVWROJTKMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-({5-[(1-propyl-1H-imidazol-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• IUPAC传统名: 3,3-dimethyl-1-({5-[(1-propylimidazol-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• 别名: N,N-dimethyl-N'-({5-[(1-propyl-1H-imidazol-2-yl)methyl]-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: 14.603268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1706555
• LogD (pH = 7.4): -0.0090511935
• Log P: 0.073008046
• 摩尔折射率: 113.2068 cm^3
• 极化性: 38.62902 Å^3
• 极化表面积: 71.22 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: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.23
• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 6