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

• ChemBase编号: 512277
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(n(ncc1C)Cc1cc(ccc1)C)NC(=O)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)Nc1c(C)cnn1Cc1cccc(c1)C
• InChI: InChI=1S/C19H25N3O2/c1-14-6-4-7-16(10-14)12-22-17(15(2)11-20-22)21-18(23)19(13-24-3)8-5-9-19/h4,6-7,10-11H,5,8-9,12-13H2,1-3H3,(H,21,23)
• InChIKey: VYAHCCSPLUVDSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-{4-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-[4-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.859087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6220977
• LogD (pH = 7.4): 3.6221569
• Log P: 3.6221576
• 摩尔折射率: 106.7998 cm^3
• 极化性: 36.070824 Å^3
• 极化表面积: 56.15 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: 2.46
• LOG S: -3.68
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6