N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidine-2-carboxamide

• ChemBase编号: 697732
• 分子式: C20H22N6O2S
• 平均质量: 410.49268
• 单一同位素质量: 410.15249497
• SMILES: c1(C(=O)N2C(C(=O)Nc3cc(c4nnc(s4)C)ccc3)CCCC2)n(ncc1)C
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1ccnn1C)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C20H22N6O2S/c1-13-23-24-19(29-13)14-6-5-7-15(12-14)22-18(27)16-8-3-4-11-26(16)20(28)17-9-10-21-25(17)2/h5-7,9-10,12,16H,3-4,8,11H2,1-2H3,(H,22,27)
• InChIKey: YRPWVFZOMPFRDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidine-2-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(2-methylpyrazole-3-carbonyl)piperidine-2-carboxamide
• 别名: 1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.07508
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.516567
• LogD (pH = 7.4): 1.516587
• Log P: 1.5165881
• 摩尔折射率: 134.8334 cm^3
• 极化性: 41.8418 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.61
• LOG S: -5.59
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4