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

• ChemBase编号: 399625
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N(Cc1snnc1C)C)C)C
• InChI: InChI=1S/C14H21N5OS/c1-9(2)6-11-7-12(19(5)16-11)14(20)18(4)8-13-10(3)15-17-21-13/h7,9H,6,8H2,1-5H3
• InChIKey: YMDIHSYGFSWQBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7595282
• LogD (pH = 7.4): 1.7596124
• Log P: 1.7596135
• 摩尔折射率: 95.3649 cm^3
• 极化性: 31.044306 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 1.51
• LOG S: -2.73
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5