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

• ChemBase编号: 725157
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1sc3c(c1)cccc3)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C19H23N5OS/c1-22(2)19(25)20-11-15-10-16-12-23(7-8-24(16)21-15)13-17-9-14-5-3-4-6-18(14)26-17/h3-6,9-10H,7-8,11-13H2,1-2H3,(H,20,25)
• InChIKey: VWQHESNKFZJZHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.924959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7132673
• LogD (pH = 7.4): 1.8800659
• Log P: 1.9638097
• 摩尔折射率: 115.0145 cm^3
• 极化性: 40.679024 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.94
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4