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

• ChemBase编号: 626015
• 分子式: C20H32N4OS
• 平均质量: 376.55928
• 单一同位素质量: 376.22968266
• SMILES: c1(C(=O)NC2CCN(CC2)C2CCSCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H32N4OS/c25-20(18-14-21-23-19(18)15-4-2-1-3-5-15)22-16-6-10-24(11-7-16)17-8-12-26-13-9-17/h14-17H,1-13H2,(H,21,23)(H,22,25)
• InChIKey: WHDWMUMVPUDNKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.324896
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8657657
• LogD (pH = 7.4): 0.52977943
• Log P: 2.2434206
• 摩尔折射率: 109.4184 cm^3
• 极化性: 41.76128 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: 3.11
• LOG S: -4.6
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4