1-(furan-2-ylmethyl)-4-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine

• ChemBase编号: 575169
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n12c(nc(cc1N1CCN(Cc3occc3)CC1)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1CCN(CC1)Cc1ccco1)C(C)C
• InChI: InChI=1S/C19H25N5O/c1-14(2)17-12-19(24-18(20-17)11-15(3)21-24)23-8-6-22(7-9-23)13-16-5-4-10-25-16/h4-5,10-12,14H,6-9,13H2,1-3H3
• InChIKey: UQKKYFGVBNTNQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-4-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine
• IUPAC传统名: 1-(furan-2-ylmethyl)-4-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• 别名: 7-[4-(2-furylmethyl)-1-piperazinyl]-5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2699972
• LogD (pH = 7.4): 2.7694085
• Log P: 2.9884093
• 摩尔折射率: 108.8935 cm^3
• 极化性: 37.189743 Å^3
• 极化表面积: 49.81 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: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.11
• 极化表面积: 49.81 Å^2
• 可自由旋转的化学键: 4