N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-{[(3-methylthiophen-2-yl)methyl]amino}benzamide

• ChemBase编号: 656949
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: n1[nH]c(cc1CNC(=O)c1c(NCc2c(ccs2)C)cccc1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1ccccc1NCc1sccc1C
• InChI: InChI=1S/C19H22N4O2S/c1-13-7-8-26-18(13)11-20-17-6-4-3-5-16(17)19(24)21-10-14-9-15(12-25-2)23-22-14/h3-9,20H,10-12H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: LBSPEQBJEZNOTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-{[(3-methyl-2-thienyl)methyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 11.778732
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.2269235
• LogD (pH = 7.4): 3.227004
• Log P: 3.2270231
• 摩尔折射率: 105.993 cm^3
• 极化性: 38.772717 Å^3
• 极化表面积: 79.04 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: 3
• 质子供体: 3
• Log P: 2.49
• LOG S: -4.03
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 8