1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea

• ChemBase编号: 699087
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c12n(cnn2)cccc1NC(=O)NCC(N1CCCC1)c1occc1
• Canonical SMILES: O=C(Nc1cccn2c1nnc2)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C17H20N6O2/c24-17(20-13-5-3-9-23-12-19-21-16(13)23)18-11-14(15-6-4-10-25-15)22-7-1-2-8-22/h3-6,9-10,12,14H,1-2,7-8,11H2,(H2,18,20,24)
• InChIKey: XTOVKGZLTPGUAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• IUPAC传统名: 1-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• 别名: N-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-N'-[1,2,4]triazolo[4,3-a]pyridin-8-ylurea

理论计算性质

JChem

• Acid pKa: 11.085891
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1183116
• LogD (pH = 7.4): -0.37912965
• Log P: 0.19586748
• 摩尔折射率: 96.8228 cm^3
• 极化性: 34.920795 Å^3
• 极化表面积: 87.7 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: 2
• Log P: 1.1
• LOG S: -2.62
• 极化表面积: 87.7 Å^2
• 可自由旋转的化学键: 5