methyl 3-[(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]carbamoyl]propanoate

• ChemBase编号: 474250
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)CCC(=O)OC)C(C)C
• Canonical SMILES: COC(=O)CCC(=O)N(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C15H25N3O3/c1-10(2)18(14(19)7-8-15(20)21-6)9-13-11(3)16-17(5)12(13)4/h10H,7-9H2,1-6H3
• InChIKey: BFAVPQNAOCIQJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]carbamoyl]propanoate
• IUPAC传统名: methyl 3-{isopropyl[(trimethylpyrazol-4-yl)methyl]carbamoyl}propanoate
• 别名: methyl 4-{isopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.64239687
• LogD (pH = 7.4): 0.64444214
• Log P: 0.64446825
• 摩尔折射率: 92.3463 cm^3
• 极化性: 30.996588 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.21
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7