methyl 3-{[({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)carbamoyl]amino}benzoate

• ChemBase编号: 776790
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)Nc1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)NC(=O)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H24N4O3/c1-13-9-14(2)23(22-13)12-19(7-8-19)11-20-18(25)21-16-6-4-5-15(10-16)17(24)26-3/h4-6,9-10H,7-8,11-12H2,1-3H3,(H2,20,21,25)
• InChIKey: DJZJGLXCICBLGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)carbamoyl]amino}benzoate
• IUPAC传统名: methyl 3-{[({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)carbamoyl]amino}benzoate
• 别名: methyl 3-({[({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)amino]carbonyl}amino)benzoate

理论计算性质

Provided by Chembridge

• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.33

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.151644
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2299623
• LogD (pH = 7.4): 2.2329462
• Log P: 2.232985
• 摩尔折射率: 111.0758 cm^3
• 极化性: 37.34794 Å^3
• 极化表面积: 85.25 Å^2