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

• ChemBase编号: 511011
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: n12c(cc(n1)CN(CCOC)C)CN(Cc1sc3c(c1)cccc3)CC2
• Canonical SMILES: COCCN(Cc1nn2c(c1)CN(CC2)Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C20H26N4OS/c1-22(9-10-25-2)13-17-12-18-14-23(7-8-24(18)21-17)15-19-11-16-5-3-4-6-20(16)26-19/h3-6,11-12H,7-10,13-15H2,1-2H3
• InChIKey: UYRHUHRDCNUKKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4115872
• LogD (pH = 7.4): 2.604265
• Log P: 2.7998092
• 摩尔折射率: 118.2134 cm^3
• 极化性: 42.4082 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.88
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7