N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1,1-dioxo-1λ6-thiolane-3-carboxamide

• ChemBase编号: 515554
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: S1(=O)(=O)CC(C(=O)NCC2(Cn3nc(cc3C)C)CC2)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)C1)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C15H23N3O3S/c1-11-7-12(2)18(17-11)10-15(4-5-15)9-16-14(19)13-3-6-22(20,21)8-13/h7,13H,3-6,8-10H2,1-2H3,(H,16,19)
• InChIKey: OQRCFWLRMZCDIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)tetrahydrothiophene-3-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 15.190091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67001235
• LogD (pH = 7.4): -0.66702724
• Log P: -0.666989
• 摩尔折射率: 95.2689 cm^3
• 极化性: 33.058937 Å^3
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.35
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 5