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

• ChemBase编号: 581993
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C17H27N7O/c1-4-23-9-6-18-16(23)13-22-7-5-8-24-15(12-22)10-14(20-24)11-19-17(25)21(2)3/h6,9-10H,4-5,7-8,11-13H2,1-3H3,(H,19,25)
• InChIKey: NDPZVTWWLKTIBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(1-ethyl-1H-imidazol-2-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-ethylimidazol-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-({5-[(1-ethyl-1H-imidazol-2-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: 14.603407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.740795
• LogD (pH = 7.4): -0.540546
• Log P: -0.44951436
• 摩尔折射率: 108.6828 cm^3
• 极化性: 36.791798 Å^3
• 极化表面积: 71.22 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: -0.42
• LOG S: -2.67
• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 5