N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 345668
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1(c2ncc(C(=O)NCC(N3CCCC3)c3occc3)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C18H20N6O2/c25-18(14-5-6-17(19-10-14)24-12-21-22-13-24)20-11-15(16-4-3-9-26-16)23-7-1-2-8-23/h3-6,9-10,12-13,15H,1-2,7-8,11H2,(H,20,25)
• InChIKey: CVSCYENMQPEQPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.391595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7197562
• LogD (pH = 7.4): -0.0043871673
• Log P: 0.49598894
• 摩尔折射率: 108.5881 cm^3
• 极化性: 36.137646 Å^3
• 极化表面积: 89.08 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: 6
• 质子供体: 1
• Log P: -0.08
• LOG S: -3.01
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6