2,4-dimethyl-N-[1-(4-{[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]benzamide

• ChemBase编号: 594995
• 分子式: C23H23N7O2S
• 平均质量: 461.53942
• 单一同位素质量: 461.16339401
• SMILES: n1(ncc(c1)NC(=O)c1c(cc(cc1)C)C)c1ccc(C(=O)NCCSc2[nH]nnc2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C23H23N7O2S/c1-15-3-8-20(16(2)11-15)23(32)27-18-12-26-30(14-18)19-6-4-17(5-7-19)22(31)24-9-10-33-21-13-25-29-28-21/h3-8,11-14H,9-10H2,1-2H3,(H,24,31)(H,27,32)(H,25,28,29)
• InChIKey: POHZHLAAQZNWPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-[1-(4-{[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]benzamide
• IUPAC传统名: 2,4-dimethyl-N-[1-(4-{[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]carbamoyl}phenyl)pyrazol-4-yl]benzamide
• 别名: 2,4-dimethyl-N-{1-[4-({[2-(1H-1,2,3-triazol-5-ylthio)ethyl]amino}carbonyl)phenyl]-1H-pyrazol-4-yl}benzamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 7.563878
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.4313073
• LogD (pH = 7.4): 3.2154047
• Log P: 3.4349601
• 摩尔折射率: 132.3595 cm^3
• 极化性: 48.651363 Å^3
• 极化表面积: 117.59 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 3
• Log P: 3.05
• LOG S: -7.24
• 极化表面积: 117.59 Å^2