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

• ChemBase编号: 467954
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(CC1CN(CCC1)CC)CC2
• Canonical SMILES: CCN1CCCC(C1)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C18H32N6O/c1-4-22-7-5-6-15(12-22)13-23-8-9-24-17(14-23)10-16(20-24)11-19-18(25)21(2)3/h10,15H,4-9,11-14H2,1-3H3,(H,19,25)
• InChIKey: ZEWGRMLNJUKEBH-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-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea
• IUPAC传统名: 1-({5-[(1-ethylpiperidin-3-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-({5-[(1-ethylpiperidin-3-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: 14.916559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.894266
• LogD (pH = 7.4): -2.21263
• Log P: 0.116643906
• 摩尔折射率: 112.1966 cm^3
• 极化性: 38.61499 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: 0.13
• LOG S: -3.16
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 5