2-(2H-1,2,3-benzotriazol-2-yl)-1-[2-(pyrrolidin-1-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one

• ChemBase编号: 412703
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1Cc2n(nc(c2)CN2CCCC2)CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CN1CCCC1)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C19H23N7O/c27-19(14-26-21-17-5-1-2-6-18(17)22-26)24-9-10-25-16(13-24)11-15(20-25)12-23-7-3-4-8-23/h1-2,5-6,11H,3-4,7-10,12-14H2
• InChIKey: MWACHVWKRZEGDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-1-[2-(pyrrolidin-1-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-1-[2-(pyrrolidin-1-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
• 别名: 2-{2-oxo-2-[2-(1-pyrrolidinylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]ethyl}-2H-1,2,3-benzotriazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0978417
• LogD (pH = 7.4): 0.5561103
• Log P: 0.93445146
• 摩尔折射率: 124.2824 cm^3
• 极化性: 39.85318 Å^3
• 极化表面积: 72.08 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: 5
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.77
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 4