3-methyl-N-(1-{1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide

• ChemBase编号: 550142
• 分子式: C20H27N5O2S
• 平均质量: 401.52568
• 单一同位素质量: 401.18854613
• SMILES: c1(n(ncc1)C1CCN(C(=O)CSc2ccncc2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)CSc1ccncc1)C
• InChI: InChI=1S/C20H27N5O2S/c1-15(2)13-19(26)23-18-5-10-22-25(18)16-6-11-24(12-7-16)20(27)14-28-17-3-8-21-9-4-17/h3-5,8-10,15-16H,6-7,11-14H2,1-2H3,(H,23,26)
• InChIKey: NBGDAOIGZQZQQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(1-{1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide
• IUPAC传统名: 3-methyl-N-(2-{1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidin-4-yl}pyrazol-3-yl)butanamide
• 别名: 3-methyl-N-(1-{1-[(4-pyridinylthio)acetyl]-4-piperidinyl}-1H-pyrazol-5-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.519813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0857041
• LogD (pH = 7.4): 1.1862268
• Log P: 1.187717
• 摩尔折射率: 122.825 cm^3
• 极化性: 42.66808 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -5.13
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6