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

• ChemBase编号: 313605
• 分子式: C12H17N5OS
• 平均质量: 279.36128
• 单一同位素质量: 279.11538119
• SMILES: c1(C(=O)N(Cc2c(nns2)C)C)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)C(=O)N(Cc1snnc1C)C)C
• InChI: InChI=1S/C12H17N5OS/c1-5-17-6-10(8(2)14-17)12(18)16(4)7-11-9(3)13-15-19-11/h6H,5,7H2,1-4H3
• InChIKey: NCZGGCVQROIBDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7641612
• LogD (pH = 7.4): 0.76429504
• Log P: 0.76429677
• 摩尔折射率: 86.4595 cm^3
• 极化性: 27.385666 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 0.58
• LOG S: -1.74
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4