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

• ChemBase编号: 343055
• 分子式: C13H19N5OS
• 平均质量: 293.38786
• 单一同位素质量: 293.13103125
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C13H19N5OS/c1-5-11-15-16-12(20-11)7-14-13(19)10-6-9(8(2)3)17-18(10)4/h6,8H,5,7H2,1-4H3,(H,14,19)
• InChIKey: WGLNBKCPJRBKEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.081236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.166524
• LogD (pH = 7.4): 1.1666008
• Log P: 1.1666019
• 摩尔折射率: 90.9453 cm^3
• 极化性: 29.2039 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 1.07
• LOG S: -2.25
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5