N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 366570
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1nnc(s1)CC)C)C
• Canonical SMILES: CCc1nnc(s1)CNC(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C14H21N5OS/c1-5-13-16-17-14(21-13)8-15-12(20)7-6-11-9(2)18-19(4)10(11)3/h5-8H2,1-4H3,(H,15,20)
• InChIKey: RMSJTJNGUKSCHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.109518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6248518
• LogD (pH = 7.4): 0.6273414
• Log P: 0.627374
• 摩尔折射率: 95.6685 cm^3
• 极化性: 31.157948 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.81
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6