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

• ChemBase编号: 683418
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n12c(cc(n1)CN(Cc1nc3c([nH]1)cccc3)C)CN(Cc1occc1)CC2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)Cc1ccco1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H24N6O/c1-25(15-21-22-19-6-2-3-7-20(19)23-21)12-16-11-17-13-26(8-9-27(17)24-16)14-18-5-4-10-28-18/h2-7,10-11H,8-9,12-15H2,1H3,(H,22,23)
• InChIKey: CKAVLZVUCJWNLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1147556
• LogD (pH = 7.4): 1.9602042
• Log P: 1.982465
• 摩尔折射率: 119.2867 cm^3
• 极化性: 42.637207 Å^3
• 极化表面积: 66.12 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.36
• 极化表面积: 66.12 Å^2
• 可自由旋转的化学键: 6