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

• ChemBase编号: 315948
• 分子式: C18H23N7OS
• 平均质量: 385.48652
• 单一同位素质量: 385.16847939
• SMILES: c1(c(c(nn1C)CC)CC)NC(=O)NC(c1sc(nn1)N)c1ccccc1
• Canonical SMILES: CCc1c(CC)nn(c1NC(=O)NC(c1nnc(s1)N)c1ccccc1)C
• InChI: InChI=1S/C18H23N7OS/c1-4-12-13(5-2)24-25(3)15(12)21-18(26)20-14(11-9-7-6-8-10-11)16-22-23-17(19)27-16/h6-10,14H,4-5H2,1-3H3,(H2,19,23)(H2,20,21,26)
• InChIKey: MZNOJZPSCVJRDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.45
• LOG S: -4.96
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3

JChem

• 摩尔折射率: 119.3141 cm^3
• 极化性: 39.39759 Å^3
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.616879
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.772188
• LogD (pH = 7.4): 2.7725677
• Log P: 2.772573