2-methoxy-2-phenyl-N-{1-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 479125
• 分子式: C21H23N5O3S
• 平均质量: 425.50402
• 单一同位素质量: 425.15216062
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2scnc2)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1cncs1
• InChI: InChI=1S/C21H23N5O3S/c1-29-19(15-5-3-2-4-6-15)20(27)24-18-7-10-23-26(18)16-8-11-25(12-9-16)21(28)17-13-22-14-30-17/h2-7,10,13-14,16,19H,8-9,11-12H2,1H3,(H,24,27)
• InChIKey: XDJWPCCUSKWBOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-2-phenyl-N-{1-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide
• IUPAC传统名: 2-methoxy-2-phenyl-N-{2-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]pyrazol-3-yl}acetamide
• 别名: 2-methoxy-2-phenyl-N-{1-[1-(1,3-thiazol-5-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}acetamide

理论计算性质

JChem

• Acid pKa: 12.7076845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.389448
• LogD (pH = 7.4): 1.3895192
• Log P: 1.3895222
• 摩尔折射率: 125.2743 cm^3
• 极化性: 42.9021 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.24
• LOG S: -5.08
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5