3-cyclopropyl-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 478084
• 分子式: C12H15N5OS
• 平均质量: 277.3454
• 单一同位素质量: 277.09973113
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)C1CC1)Cc1snnc1C
• InChI: InChI=1S/C12H15N5OS/c1-7-11(19-16-13-7)6-17(2)12(18)10-5-9(14-15-10)8-3-4-8/h5,8H,3-4,6H2,1-2H3,(H,14,15)
• InChIKey: KLXSUZZSWCVSSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.685443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98349214
• LogD (pH = 7.4): 0.98141897
• Log P: 0.9836101
• 摩尔折射率: 73.7716 cm^3
• 极化性: 26.753094 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 0.6
• LOG S: -1.74
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4