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

• ChemBase编号: 351198
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c12n(nc(c1)CN(Cc1n[nH]c3c1CCCC3)C)CCN(C(=O)c1occc1)C2
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCC2)Cc1nn2c(c1)CN(CC2)C(=O)c1ccco1
• InChI: InChI=1S/C21H26N6O2/c1-25(14-19-17-5-2-3-6-18(17)22-23-19)12-15-11-16-13-26(8-9-27(16)24-15)21(28)20-7-4-10-29-20/h4,7,10-11H,2-3,5-6,8-9,12-14H2,1H3,(H,22,23)
• InChIKey: JTENNQSGAWWOJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(furan-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC传统名: {[5-(furan-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• 别名: 1-[5-(2-furoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.42279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2489628
• LogD (pH = 7.4): 1.5753887
• Log P: 1.5816398
• 摩尔折射率: 122.0572 cm^3
• 极化性: 41.18273 Å^3
• 极化表面积: 83.19 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: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.24
• 极化表面积: 83.19 Å^2
• 可自由旋转的化学键: 5