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

• ChemBase编号: 641491
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(C(=O)N(Cc2n[nH]c(c2)COC)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1c[nH]nc1C1CCCCC1)C
• InChI: InChI=1S/C17H25N5O2/c1-22(10-13-8-14(11-24-2)20-19-13)17(23)15-9-18-21-16(15)12-6-4-3-5-7-12/h8-9,12H,3-7,10-11H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: MUEOBEMRBAJNKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.086725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7260526
• LogD (pH = 7.4): 1.7261113
• Log P: 1.7262015
• 摩尔折射率: 93.6333 cm^3
• 极化性: 34.697735 Å^3
• 极化表面积: 86.9 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: 4
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.15
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 6