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

• ChemBase编号: 590241
• 分子式: C22H19N5O2
• 平均质量: 385.41856
• 单一同位素质量: 385.15387487
• SMILES: c1(n(nc(n1)C1CC1)c1ncccc1)c1c(c(NC(=O)c2occc2)ccc1)C
• Canonical SMILES: Cc1c(cccc1c1nc(nn1c1ccccn1)C1CC1)NC(=O)c1ccco1
• InChI: InChI=1S/C22H19N5O2/c1-14-16(6-4-7-17(14)24-22(28)18-8-5-13-29-18)21-25-20(15-10-11-15)26-27(21)19-9-2-3-12-23-19/h2-9,12-13,15H,10-11H2,1H3,(H,24,28)
• InChIKey: IRRYKSCGTZGWHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.157482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6109586
• LogD (pH = 7.4): 4.610951
• Log P: 4.611025
• 摩尔折射率: 121.8412 cm^3
• 极化性: 41.18506 Å^3
• 极化表面积: 85.84 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: 2.52
• LOG S: -4.16
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5