methyl 3-(cyclobutylmethoxy)-5-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}benzoate

• ChemBase编号: 620586
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(c(n(nc1)C)C)CNC(=O)c1cc(C(=O)OC)cc(c1)OCC1CCC1
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)NCc1cnn(c1C)C
• InChI: InChI=1S/C20H25N3O4/c1-13-17(11-22-23(13)2)10-21-19(24)15-7-16(20(25)26-3)9-18(8-15)27-12-14-5-4-6-14/h7-9,11,14H,4-6,10,12H2,1-3H3,(H,21,24)
• InChIKey: SRBXXVBHSJZBDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-{[(1,5-dimethylpyrazol-4-yl)methyl]carbamoyl}benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)benzoate

理论计算性质

JChem

• LogD (pH = 5.5): 2.4701686
• LogD (pH = 7.4): 2.470405
• Log P: 2.4704082
• 摩尔折射率: 113.7303 cm^3
• 极化性: 38.53215 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.754849
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 2.68
• LOG S: -4.2
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1