3-cyclohexyl-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 783188
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C19H23N7O/c27-19(15-12-22-25-17(15)13-5-2-1-3-6-13)21-10-8-16-23-18(26-24-16)14-7-4-9-20-11-14/h4,7,9,11-13H,1-3,5-6,8,10H2,(H,21,27)(H,22,25)(H,23,24,26)
• InChIKey: DMLOHIZOBDMWSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-{2-[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 7.983428
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.330884
• LogD (pH = 7.4): 2.2414598
• Log P: 2.339191
• 摩尔折射率: 114.2689 cm^3
• 极化性: 38.8079 Å^3
• 极化表面积: 112.24 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: 5
• 质子供体: 3
• Log P: 2.63
• LOG S: -4.11
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 6