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

• ChemBase编号: 397069
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(c2c(c3ccc(cc3)C)cn[nH]2)CCC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C20H23N5OS/c1-13-5-7-14(8-6-13)16-10-22-24-18(16)15-4-3-9-25(11-15)19(26)17-12-27-20(21-2)23-17/h5-8,10,12,15H,3-4,9,11H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: AWIYXPPBXZHSEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3995285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0924594
• LogD (pH = 7.4): 3.0925326
• Log P: 3.0925336
• 摩尔折射率: 109.9394 cm^3
• 极化性: 41.51066 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.57
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4