methyl 2-[({1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}carbamoyl)amino]benzoate

• ChemBase编号: 751007
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1(c(c(cn1)C(NC(=O)Nc1c(C(=O)OC)cccc1)C)C)c1ncccc1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)NC(c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C20H21N5O3/c1-13(16-12-22-25(14(16)2)18-10-6-7-11-21-18)23-20(27)24-17-9-5-4-8-15(17)19(26)28-3/h4-13H,1-3H3,(H2,23,24,27)
• InChIKey: GITSLERMLGHUEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[({1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}carbamoyl)amino]benzoate
• IUPAC传统名: methyl 2-[({1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}carbamoyl)amino]benzoate
• 别名: methyl 2-{[({1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}amino)carbonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 11.895056
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5576499
• LogD (pH = 7.4): 3.557762
• Log P: 3.5577767
• 摩尔折射率: 107.2191 cm^3
• 极化性: 39.4886 Å^3
• 极化表面积: 98.14 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: 6
• 质子供体: 2
• Log P: 3.29
• LOG S: -5.99
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 5