{[5-(furan-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}(methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine

• ChemBase编号: 832042
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: n12c(cc(n1)CN(CCc1c(ncs1)C)C)CN(Cc1occc1)CC2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)Cc1ccco1)CCc1scnc1C
• InChI: InChI=1S/C19H25N5OS/c1-15-19(26-14-20-15)5-6-22(2)11-16-10-17-12-23(7-8-24(17)21-16)13-18-4-3-9-25-18/h3-4,9-10,14H,5-8,11-13H2,1-2H3
• InChIKey: HLDRNQWYONUYMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(furan-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}(methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• IUPAC传统名: {[5-(furan-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}(methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• 别名: N-{[5-(2-furylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.61597604
• LogD (pH = 7.4): 1.4936328
• Log P: 1.834304
• 摩尔折射率: 115.4986 cm^3
• 极化性: 39.615963 Å^3
• 极化表面积: 50.33 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: 5
• 质子供体: 0
• Log P: 0.91
• LOG S: -1.68
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 7