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

• ChemBase编号: 444072
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: n1[nH]c(cc1CNC(=O)c1cc(C(=O)OC)cc(c1)OCC1CCC1)C
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C19H23N3O4/c1-12-6-16(22-21-12)10-20-18(23)14-7-15(19(24)25-2)9-17(8-14)26-11-13-4-3-5-13/h6-9,13H,3-5,10-11H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: XAVYXRMJBVSGRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.623328
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.428039
• LogD (pH = 7.4): 2.428202
• Log P: 2.428204
• 摩尔折射率: 97.9921 cm^3
• 极化性: 36.77692 Å^3
• 极化表面积: 93.31 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: 2
• Log P: 2.83
• LOG S: -4.22
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 8