N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 767098
• 分子式: C25H26N6O2S
• 平均质量: 474.57794
• 单一同位素质量: 474.1837951
• SMILES: n1(c(nnc1CNC(=O)c1n[nH]c2c1CCC2)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)c2n[nH]c3c2CCC3)nnc1SCCc1ccccc1
• InChI: InChI=1S/C25H26N6O2S/c1-33-19-10-5-9-18(15-19)31-22(16-26-24(32)23-20-11-6-12-21(20)27-29-23)28-30-25(31)34-14-13-17-7-3-2-4-8-17/h2-5,7-10,15H,6,11-14,16H2,1H3,(H,26,32)(H,27,29)
• InChIKey: HWOGUUGAOJZDNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-({4-(3-methoxyphenyl)-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 2
• Log P: 3.5
• LOG S: -8.19

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.002477
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.1738615
• LogD (pH = 7.4): 4.173879
• Log P: 4.17388
• 摩尔折射率: 146.4776 cm^3
• 极化性: 51.049484 Å^3
• 极化表面积: 97.72 Å^2