1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)urea

• ChemBase编号: 745212
• 分子式: C13H19N7OS
• 平均质量: 321.40126
• 单一同位素质量: 321.13717926
• SMILES: c1(n(ncc1C)C1CCCC1)NC(=O)NCc1sc(nn1)N
• Canonical SMILES: O=C(Nc1c(C)cnn1C1CCCC1)NCc1nnc(s1)N
• InChI: InChI=1S/C13H19N7OS/c1-8-6-16-20(9-4-2-3-5-9)11(8)17-13(21)15-7-10-18-19-12(14)22-10/h6,9H,2-5,7H2,1H3,(H2,14,19)(H2,15,17,21)
• InChIKey: GWNGCXIHVKKECN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-(2-cyclopentyl-4-methylpyrazol-3-yl)urea
• 别名: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-N'-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.661405
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.914316
• LogD (pH = 7.4): 0.9143698
• Log P: 0.9143707
• 摩尔折射率: 97.55 cm^3
• 极化性: 31.077675 Å^3
• 极化表面积: 110.75 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: 3
• Log P: 1.45
• LOG S: -2.78
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 4