3,3-dimethyl-1-({5-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)urea

• ChemBase编号: 384438
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(nc2c(n1C)cccc2)CN1Cc2n(nc(c2)CNC(=O)N(C)C)CC1
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H25N7O/c1-23(2)19(27)20-11-14-10-15-12-25(8-9-26(15)22-14)13-18-21-16-6-4-5-7-17(16)24(18)3/h4-7,10H,8-9,11-13H2,1-3H3,(H,20,27)
• InChIKey: QXJVGSDUUULJOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-({5-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)urea
• IUPAC传统名: 3,3-dimethyl-1-({5-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)urea
• 别名: N,N-dimethyl-N'-({5-[(1-methyl-1H-benzimidazol-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)urea

理论计算性质

JChem

• 极化性: 40.591618 Å^3
• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.777927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20553206
• LogD (pH = 7.4): 0.51466006
• Log P: 0.5384462
• 摩尔折射率: 115.0245 cm^3

Provided by Chembridge

• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.69