1-[(3-methylthiophen-2-yl)methyl]-3-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]-1-(pyridin-2-ylmethyl)urea

• ChemBase编号: 648692
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c1(nnn(c1)C(C)C)NC(=O)N(Cc1c(ccs1)C)Cc1ncccc1
• Canonical SMILES: CC(n1nnc(c1)NC(=O)N(Cc1sccc1C)Cc1ccccn1)C
• InChI: InChI=1S/C18H22N6OS/c1-13(2)24-12-17(21-22-24)20-18(25)23(10-15-6-4-5-8-19-15)11-16-14(3)7-9-26-16/h4-9,12-13H,10-11H2,1-3H3,(H,20,25)
• InChIKey: NCCJXKDJZQQFON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylthiophen-2-yl)methyl]-3-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]-1-(pyridin-2-ylmethyl)urea
• IUPAC传统名: 3-(1-isopropyl-1,2,3-triazol-4-yl)-1-[(3-methylthiophen-2-yl)methyl]-1-(pyridin-2-ylmethyl)urea
• 别名: N'-(1-isopropyl-1H-1,2,3-triazol-4-yl)-N-[(3-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 10.846083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4610145
• LogD (pH = 7.4): 3.4782617
• Log P: 3.478636
• 摩尔折射率: 114.6096 cm^3
• 极化性: 38.289654 Å^3
• 极化表面积: 75.94 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: 1.35
• LOG S: -1.75
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6