1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methylurea

• ChemBase编号: 749423
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)N(Cc2n(cnn2)CCOC)C)cc1
• Canonical SMILES: COCCn1cnnc1CN(C(=O)Nc1ccc(cc1)n1nc(cc1C)C)C
• InChI: InChI=1S/C19H25N7O2/c1-14-11-15(2)26(23-14)17-7-5-16(6-8-17)21-19(27)24(3)12-18-22-20-13-25(18)9-10-28-4/h5-8,11,13H,9-10,12H2,1-4H3,(H,21,27)
• InChIKey: MRPXJCGLCQQTOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methylurea
• IUPAC传统名: 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-3-methylurea
• 别名: N'-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methylurea

理论计算性质

JChem

• Acid pKa: 14.594426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6355031
• LogD (pH = 7.4): 0.6369132
• Log P: 0.63693124
• 摩尔折射率: 110.5448 cm^3
• 极化性: 40.463757 Å^3
• 极化表面积: 90.1 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: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.95
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 7