1-methyl-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]urea

• ChemBase编号: 714993
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: O=C(N(Cc1sccc1C)C)Nc1nn(c(n1)C)C(C)C
• InChI: InChI=1S/C14H21N5OS/c1-9(2)19-11(4)15-13(17-19)16-14(20)18(5)8-12-10(3)6-7-21-12/h6-7,9H,8H2,1-5H3,(H,16,17,20)
• InChIKey: FBRYIQUGQOMZLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]urea
• IUPAC传统名: 3-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea
• 别名: N'-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)-N-methyl-N-[(3-methyl-2-thienyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.646946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.792112
• LogD (pH = 7.4): 2.7920895
• Log P: 2.7921128
• 摩尔折射率: 97.5664 cm^3
• 极化性: 31.3709 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.76
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4