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

• ChemBase编号: 452220
• 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)N1CCC(c2c(c3cc(ccc3)C)cn[nH]2)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C20H23N5OS/c1-13-4-3-5-15(10-13)16-11-22-24-18(16)14-6-8-25(9-7-14)19(26)17-12-27-20(21-2)23-17/h3-5,10-12,14H,6-9H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: RXBHSBAACVHXAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.284642
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0509026
• LogD (pH = 7.4): 3.0509758
• Log P: 3.0509768
• 摩尔折射率: 110.0382 cm^3
• 极化性: 41.511745 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: 1.85
• LOG S: -3.55
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4