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

• ChemBase编号: 508685
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1cc([nH]n1)c1ccccc1)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H26N4OS/c25-20(19-14-18(22-23-19)15-4-2-1-3-5-15)21-16-6-10-24(11-7-16)17-8-12-26-13-9-17/h1-5,14,16-17H,6-13H2,(H,21,25)(H,22,23)
• InChIKey: RNFCMKYCEDBEQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.260219
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1510819
• LogD (pH = 7.4): 0.25691217
• Log P: 1.57118
• 摩尔折射率: 108.2664 cm^3
• 极化性: 42.478683 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.22
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4