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

• ChemBase编号: 441869
• 分子式: C24H24N6O2S2
• 平均质量: 492.61636
• 单一同位素质量: 492.14021604
• SMILES: n1(ncc(c1)NC(=O)c1c(cc(cc1)C)C)c1ccc(C(=O)NCCSc2sc(nn2)C)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)NCCSc1nnc(s1)C
• InChI: InChI=1S/C24H24N6O2S2/c1-15-4-9-21(16(2)12-15)23(32)27-19-13-26-30(14-19)20-7-5-18(6-8-20)22(31)25-10-11-33-24-29-28-17(3)34-24/h4-9,12-14H,10-11H2,1-3H3,(H,25,31)(H,27,32)
• InChIKey: DFZRXPPGADASQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.591753
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.00471
• LogD (pH = 7.4): 4.0047216
• Log P: 4.0047216
• 摩尔折射率: 140.307 cm^3
• 极化性: 51.421715 Å^3
• 极化表面积: 101.8 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: 6
• 质子供体: 2
• Log P: 3.09
• LOG S: -8.61
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 8