1-(methoxymethyl)-N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}cyclobutane-1-carboxamide

• ChemBase编号: 718939
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(n[nH]c(c1)CN(C(=O)C1(COC)CCC1)C)c1sccc1
• Canonical SMILES: COCC1(CCC1)C(=O)N(Cc1[nH]nc(c1)c1cccs1)C
• InChI: InChI=1S/C16H21N3O2S/c1-19(15(20)16(11-21-2)6-4-7-16)10-12-9-13(18-17-12)14-5-3-8-22-14/h3,5,8-9H,4,6-7,10-11H2,1-2H3,(H,17,18)
• InChIKey: HHBCNTSCCPAOLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-methyl-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-methyl-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.684382
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3186526
• LogD (pH = 7.4): 2.3186777
• Log P: 2.3186803
• 摩尔折射率: 87.118 cm^3
• 极化性: 34.495537 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.54
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6