3-cyclopropyl-N-[(1,1-dioxo-1λ6-thian-4-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 722739
• 分子式: C13H19N3O3S
• 平均质量: 297.37326
• 单一同位素质量: 297.11471248
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCC1CCS(=O)(=O)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NCC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C13H19N3O3S/c17-13(12-7-11(15-16-12)10-1-2-10)14-8-9-3-5-20(18,19)6-4-9/h7,9-10H,1-6,8H2,(H,14,17)(H,15,16)
• InChIKey: XSMUZXLOJGZPMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-[(1,1-dioxo-1λ^6-thian-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[(1,1-dioxo-1λ^6-thian-4-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.71674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5165611
• LogD (pH = 7.4): -0.5184815
• Log P: -0.51644224
• 摩尔折射率: 76.2367 cm^3
• 极化性: 29.275587 Å^3
• 极化表面积: 91.92 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: -0.25
• LOG S: -3.69
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 4