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

• ChemBase编号: 406384
• 分子式: C20H22N6O2S
• 平均质量: 410.49268
• 单一同位素质量: 410.15249497
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3cc(c4nnc(s4)C)ccc3)CC2)n(ncc1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1ccnn1C)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C20H22N6O2S/c1-13-23-24-19(29-13)15-4-3-5-16(12-15)22-18(27)14-7-10-26(11-8-14)20(28)17-6-9-21-25(17)2/h3-6,9,12,14H,7-8,10-11H2,1-2H3,(H,22,27)
• InChIKey: HKDZQLXCKOUVKU-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-4-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(2-methylpyrazole-3-carbonyl)piperidine-4-carboxamide
• 别名: 1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.732824
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0493716
• LogD (pH = 7.4): 1.0493926
• Log P: 1.049393
• 摩尔折射率: 135.2434 cm^3
• 极化性: 41.841957 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: 0.22
• LOG S: -5.95
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4