3-(1-methyl-1H-pyrazol-5-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}propanamide

• ChemBase编号: 551938
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c1(c(c[nH]n1)CNC(=O)CCc1n(ncc1)C)c1sccc1
• Canonical SMILES: O=C(CCc1ccnn1C)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C15H17N5OS/c1-20-12(6-7-18-20)4-5-14(21)16-9-11-10-17-19-15(11)13-3-2-8-22-13/h2-3,6-8,10H,4-5,9H2,1H3,(H,16,21)(H,17,19)
• InChIKey: GHWUHBZPPVEEJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-5-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-(2-methylpyrazol-3-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}propanamide
• 别名: 3-(1-methyl-1H-pyrazol-5-yl)-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.875826
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5029875
• LogD (pH = 7.4): 1.5031289
• Log P: 1.5031308
• 摩尔折射率: 97.5745 cm^3
• 极化性: 33.488636 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 0.65
• LOG S: -2.06
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6