1-cyclohexyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 687453
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1nnn(c1)C1CCCCC1)C
• InChI: InChI=1S/C16H24N6O2/c1-21(9-12-8-13(11-24-2)18-17-12)16(23)15-10-22(20-19-15)14-6-4-3-5-7-14/h8,10,14H,3-7,9,11H2,1-2H3,(H,17,18)
• InChIKey: UYYSNDDKSUINTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.775911
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.409212
• LogD (pH = 7.4): 1.4092319
• Log P: 1.4092501
• 摩尔折射率: 102.0548 cm^3
• 极化性: 33.855865 Å^3
• 极化表面积: 88.93 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: 1
• Log P: -0.5
• LOG S: -2.51
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 6