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

• ChemBase编号: 634563
• 分子式: C21H23ClN4OS
• 平均质量: 414.95152
• 单一同位素质量: 414.12811006
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(cc2)C)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: Cc1ccc(s1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C21H23ClN4OS/c1-15-6-7-17(28-15)14-25-12-9-16(10-13-25)26-20(8-11-23-26)24-21(27)18-4-2-3-5-19(18)22/h2-8,11,16H,9-10,12-14H2,1H3,(H,24,27)
• InChIKey: CZWROEHENMSORN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.209957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3906872
• LogD (pH = 7.4): 3.055528
• Log P: 4.496348
• 摩尔折射率: 126.5629 cm^3
• 极化性: 43.412422 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -6.03
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5