methyl 3-[(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]carbamoyl]benzoate

• ChemBase编号: 751866
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(cn(nc1)C)CN(C(=O)c1cc(C(=O)OC)ccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)C(=O)OC)Cc1cnn(c1)C
• InChI: InChI=1S/C17H21N3O4/c1-19-11-13(10-18-19)12-20(7-8-23-2)16(21)14-5-4-6-15(9-14)17(22)24-3/h4-6,9-11H,7-8,12H2,1-3H3
• InChIKey: KVKMLZSWZDHDLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]carbamoyl]benzoate
• IUPAC传统名: methyl 3-[(2-methoxyethyl)[(1-methylpyrazol-4-yl)methyl]carbamoyl]benzoate
• 别名: methyl 3-({(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3799925
• LogD (pH = 7.4): 1.3800719
• Log P: 1.3800728
• 摩尔折射率: 101.5146 cm^3
• 极化性: 33.84033 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.62
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8