N-{5-[3-cyclopropyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2-methylphenyl}oxolane-2-carboxamide

• ChemBase编号: 442398
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: n1(c(nc(n1)C1CC1)c1cc(NC(=O)C2OCCC2)c(cc1)C)c1ncccc1
• Canonical SMILES: O=C(C1CCCO1)Nc1cc(ccc1C)c1nc(nn1c1ccccn1)C1CC1
• InChI: InChI=1S/C22H23N5O2/c1-14-7-8-16(13-17(14)24-22(28)18-5-4-12-29-18)21-25-20(15-9-10-15)26-27(21)19-6-2-3-11-23-19/h2-3,6-8,11,13,15,18H,4-5,9-10,12H2,1H3,(H,24,28)
• InChIKey: XBAUTTLGXRHTKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[3-cyclopropyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2-methylphenyl}oxolane-2-carboxamide
• IUPAC传统名: N-{5-[5-cyclopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]-2-methylphenyl}oxolane-2-carboxamide
• 别名: N-[5-(3-cyclopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-2-methylphenyl]tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.748811
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.145948
• LogD (pH = 7.4): 4.1460123
• Log P: 4.1460147
• 摩尔折射率: 122.5195 cm^3
• 极化性: 42.071293 Å^3
• 极化表面积: 81.93 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: 1
• Log P: 2.4
• LOG S: -4.09
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5