3-cyclohexyl-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 326890
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)c2c(n[nH]c2)C2CCCCC2)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)c1c[nH]nc1C1CCCCC1)C
• InChI: InChI=1S/C15H23N3O4S/c1-18(12-8-23(21,22)9-13(12)19)15(20)11-7-16-17-14(11)10-5-3-2-4-6-10/h7,10,12-13,19H,2-6,8-9H2,1H3,(H,16,17)/t12-,13-/m1/s1
• InChIKey: YEFWFDIGRDTKEL-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methyl-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.180059
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.09002717
• LogD (pH = 7.4): -0.08998936
• Log P: -0.089916445
• 摩尔折射率: 85.6454 cm^3
• 极化性: 33.598217 Å^3
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.23
• LOG S: -2.8
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 3