3-[1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl]-1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}urea

• ChemBase编号: 827791
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: c1(cc(nn1C)c1cnccc1)NC(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: O=C(Nc1cc(nn1C)c1cccnc1)NCc1snnc1C(C)C
• InChI: InChI=1S/C16H19N7OS/c1-10(2)15-13(25-22-20-15)9-18-16(24)19-14-7-12(21-23(14)3)11-5-4-6-17-8-11/h4-8,10H,9H2,1-3H3,(H2,18,19,24)
• InChIKey: AAKIHQVLYBWHCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl]-1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}urea
• IUPAC传统名: 1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-[2-methyl-5-(pyridin-3-yl)pyrazol-3-yl]urea
• 别名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-N'-(1-methyl-3-pyridin-3-yl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.247454
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2359316
• LogD (pH = 7.4): 2.2539473
• Log P: 2.2541835
• 摩尔折射率: 107.746 cm^3
• 极化性: 36.95158 Å^3
• 极化表面积: 97.62 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: 5
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.54
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5