N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 715275
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(n(cnn1)C1CCCC1)C(NC(=O)c1cnc(nc1)c1cnccc1)C
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NC(c1nncn1C1CCCC1)C
• InChI: InChI=1S/C19H21N7O/c1-13(18-25-23-12-26(18)16-6-2-3-7-16)24-19(27)15-10-21-17(22-11-15)14-5-4-8-20-9-14/h4-5,8-13,16H,2-3,6-7H2,1H3,(H,24,27)
• InChIKey: UGFOKDXCXSYSEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.025668
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8302323
• LogD (pH = 7.4): 0.8385486
• Log P: 0.83865684
• 摩尔折射率: 112.866 cm^3
• 极化性: 38.376434 Å^3
• 极化表面积: 98.48 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: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.74
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 5