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

• ChemBase编号: 402787
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCCc1n(cnn1)CCOC
• Canonical SMILES: COCCn1cnnc1CCNC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C17H26N6O2/c1-25-10-9-23-12-20-21-15(23)7-8-18-17(24)14-11-19-22-16(14)13-5-3-2-4-6-13/h11-13H,2-10H2,1H3,(H,18,24)(H,19,22)
• InChIKey: ZKEWZWWCFSXZNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.339127
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.72877675
• LogD (pH = 7.4): 0.7285508
• Log P: 0.72904974
• 摩尔折射率: 97.2644 cm^3
• 极化性: 35.615246 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.91
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 8