2-methyl-N-{1-[1-(thian-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 580147
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: c1(n(ncc1)C1CCN(CC1)C1CCSCC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccccc1C)Nc1ccnn1C1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C21H28N4OS/c1-16-4-2-3-5-19(16)21(26)23-20-6-11-22-25(20)18-7-12-24(13-8-18)17-9-14-27-15-10-17/h2-6,11,17-18H,7-10,12-15H2,1H3,(H,23,26)
• InChIKey: AWRFZLUKHVZICM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{1-[1-(thian-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC传统名: 2-methyl-N-{2-[1-(thian-4-yl)piperidin-4-yl]pyrazol-3-yl}benzamide
• 别名: 2-methyl-N-{1-[1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

理论计算性质

JChem

• Acid pKa: 14.2715435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.43350792
• LogD (pH = 7.4): 0.77047825
• Log P: 2.9751694
• 摩尔折射率: 124.6936 cm^3
• 极化性: 42.977306 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -5.46
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4