N-ethyl-5-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-amine

• ChemBase编号: 564080
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c1(C(=O)N2CCC(c3c(cn[nH]3)CC)CC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1sc(c(n1)C)C(=O)N1CCC(CC1)c1[nH]ncc1CC
• InChI: InChI=1S/C17H25N5OS/c1-4-12-10-19-21-14(12)13-6-8-22(9-7-13)16(23)15-11(3)20-17(24-15)18-5-2/h10,13H,4-9H2,1-3H3,(H,18,20)(H,19,21)
• InChIKey: DTMWUFXXNZZMPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-amine
• IUPAC传统名: N-ethyl-5-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-amine
• 别名: N-ethyl-5-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-4-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.009383
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0827672
• LogD (pH = 7.4): 2.0830834
• Log P: 2.0830874
• 摩尔折射率: 98.9992 cm^3
• 极化性: 36.047474 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.94
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5