3-(pyridin-2-yl)-N-[1-(thian-4-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 685137
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccn1)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H25N5OS/c25-19(18-13-17(22-23-18)16-3-1-2-8-20-16)21-14-4-9-24(10-5-14)15-6-11-26-12-7-15/h1-3,8,13-15H,4-7,9-12H2,(H,21,25)(H,22,23)
• InChIKey: NKDLLZKCKAGKPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-2-yl)-N-[1-(thian-4-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(pyridin-2-yl)-N-[1-(thian-4-yl)piperidin-4-yl]-2H-pyrazole-3-carboxamide
• 别名: 3-pyridin-2-yl-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.653317
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0014768
• LogD (pH = 7.4): -0.6512357
• Log P: 0.3978362
• 摩尔折射率: 105.7375 cm^3
• 极化性: 41.58472 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 0.2
• LOG S: -3.39
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4