3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-1-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)urea

• ChemBase编号: 646948
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)N(Cc1nccs1)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cc(nn1C)C1CC1)Cc1nccs1
• InChI: InChI=1S/C15H21N5O2S/c1-19-13(9-12(18-19)11-3-4-11)17-15(21)20(6-7-22-2)10-14-16-5-8-23-14/h5,8-9,11H,3-4,6-7,10H2,1-2H3,(H,17,21)
• InChIKey: SOXGEBUOKAJOBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-1-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)urea
• IUPAC传统名: 3-(5-cyclopropyl-2-methylpyrazol-3-yl)-1-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)urea
• 别名: N'-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.206078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1620284
• LogD (pH = 7.4): 1.1625301
• Log P: 1.1625371
• 摩尔折射率: 99.73 cm^3
• 极化性: 33.299805 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.35
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7