6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-4-methyl-1,3-benzothiazol-2-amine

• ChemBase编号: 358618
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1c(sc2c1c(cc(C(=O)N1CCC(c3c(cn[nH]3)CC)CC1)c2)C)N
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1cc(C)c2c(c1)sc(n2)N
• InChI: InChI=1S/C19H23N5OS/c1-3-12-10-21-23-17(12)13-4-6-24(7-5-13)18(25)14-8-11(2)16-15(9-14)26-19(20)22-16/h8-10,13H,3-7H2,1-2H3,(H2,20,22)(H,21,23)
• InChIKey: XLEBZYKJYHFTQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-4-methyl-1,3-benzothiazol-2-amine
• IUPAC传统名: 6-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-4-methyl-1,3-benzothiazol-2-amine
• 别名: 6-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-4-methyl-1,3-benzothiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.2670145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1236565
• LogD (pH = 7.4): 3.155202
• Log P: 3.1556203
• 摩尔折射率: 105.2851 cm^3
• 极化性: 39.83278 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.77
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3