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

• ChemBase编号: 577208
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1(c(ncn1)CCC(=O)NC1CCCC1)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(NC1CCCC1)CCc1ncnn1c1cccc(c1C)C
• InChI: InChI=1S/C18H24N4O/c1-13-6-5-9-16(14(13)2)22-17(19-12-20-22)10-11-18(23)21-15-7-3-4-8-15/h5-6,9,12,15H,3-4,7-8,10-11H2,1-2H3,(H,21,23)
• InChIKey: DOGCESICIBXLLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.639495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1187103
• LogD (pH = 7.4): 3.1187499
• Log P: 3.1187503
• 摩尔折射率: 92.1423 cm^3
• 极化性: 35.260803 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.08
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5