N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 612576
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1n(cnn1)C1CCCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C18H23N7O/c1-24-9-5-8-16(24)14-10-15(22-21-14)18(26)19-11-17-23-20-12-25(17)13-6-3-2-4-7-13/h5,8-10,12-13H,2-4,6-7,11H2,1H3,(H,19,26)(H,21,22)
• InChIKey: VRSVQXGYAHSOBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.369824
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2698689
• LogD (pH = 7.4): 1.2655303
• Log P: 1.2700487
• 摩尔折射率: 100.9167 cm^3
• 极化性: 37.99992 Å^3
• 极化表面积: 93.42 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: 4
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.5
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 5