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

• ChemBase编号: 504121
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(n(ncc1)C1CCN(C(=O)CSc2ncccc2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)CSc1ccccn1
• InChI: InChI=1S/C19H23N5O2S/c25-18(13-27-17-3-1-2-9-20-17)23-11-7-15(8-12-23)24-16(6-10-21-24)22-19(26)14-4-5-14/h1-3,6,9-10,14-15H,4-5,7-8,11-13H2,(H,22,26)
• InChIKey: DDIDJCLPDZDPNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1269257
• LogD (pH = 7.4): 1.1298099
• Log P: 1.1298472
• 摩尔折射率: 116.7612 cm^3
• 极化性: 40.124752 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -5.48
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6