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

• ChemBase编号: 669608
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(CC2)CC1CCN(CC1)C(C)C
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H34N6O/c1-15(2)24-7-5-16(6-8-24)13-23-9-10-25-18(14-23)11-17(21-25)12-20-19(26)22(3)4/h11,15-16H,5-10,12-14H2,1-4H3,(H,20,26)
• InChIKey: WWYIQSXDTGJDPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.908697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.7601256
• LogD (pH = 7.4): -2.1206298
• Log P: 0.4916622
• 摩尔折射率: 116.7142 cm^3
• 极化性: 40.45527 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