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

• ChemBase编号: 780811
• 分子式: C19H29N5OS
• 平均质量: 375.53146
• 单一同位素质量: 375.20928157
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1sc(cc1)CC(C)C)CC2
• Canonical SMILES: CC(Cc1ccc(s1)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C)C
• InChI: InChI=1S/C19H29N5OS/c1-14(2)9-17-5-6-18(26-17)13-23-7-8-24-16(12-23)10-15(21-24)11-20-19(25)22(3)4/h5-6,10,14H,7-9,11-13H2,1-4H3,(H,20,25)
• InChIKey: ZJJTWVSAHDGNGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(5-{[5-(2-methylpropyl)thiophen-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-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]urea
• 别名: N'-({5-[(5-isobutyl-2-thienyl)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: 14.753027
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6182286
• LogD (pH = 7.4): 2.6346872
• Log P: 2.690244
• 摩尔折射率: 117.5101 cm^3
• 极化性: 40.461967 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.47
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6