N-cyclopentyl-3-[1-(2-methylpyridin-4-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]propanamide

• ChemBase编号: 746970
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1n(c(nc1c1ccccc1)CCC(=O)NC1CCCC1)c1cc(ncc1)C
• Canonical SMILES: O=C(NC1CCCC1)CCc1nc(nn1c1ccnc(c1)C)c1ccccc1
• InChI: InChI=1S/C22H25N5O/c1-16-15-19(13-14-23-16)27-20(11-12-21(28)24-18-9-5-6-10-18)25-22(26-27)17-7-3-2-4-8-17/h2-4,7-8,13-15,18H,5-6,9-12H2,1H3,(H,24,28)
• InChIKey: BXAAFDBCOZYMCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-[1-(2-methylpyridin-4-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]propanamide
• IUPAC传统名: N-cyclopentyl-3-[2-(2-methylpyridin-4-yl)-5-phenyl-1,2,4-triazol-3-yl]propanamide
• 别名: N-cyclopentyl-3-[1-(2-methylpyridin-4-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.492898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8829432
• LogD (pH = 7.4): 2.6823053
• Log P: 3.3702083
• 摩尔折射率: 119.9056 cm^3
• 极化性: 42.88493 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.52
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6