benzyl 3-({[1-(propan-2-yl)-1H-pyrazol-4-yl]carbamoyl}amino)pyrrolidine-1-carboxylate

• ChemBase编号: 316214
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(ncc(c1)NC(=O)NC1CN(C(=O)OCc2ccccc2)CC1)C(C)C
• Canonical SMILES: O=C(Nc1cnn(c1)C(C)C)NC1CCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C19H25N5O3/c1-14(2)24-12-17(10-20-24)22-18(25)21-16-8-9-23(11-16)19(26)27-13-15-6-4-3-5-7-15/h3-7,10,12,14,16H,8-9,11,13H2,1-2H3,(H2,21,22,25)
• InChIKey: LOVSVFIZCZLNDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 3-({[1-(propan-2-yl)-1H-pyrazol-4-yl]carbamoyl}amino)pyrrolidine-1-carboxylate
• IUPAC传统名: benzyl 3-{[(1-isopropylpyrazol-4-yl)carbamoyl]amino}pyrrolidine-1-carboxylate
• 别名: benzyl 3-({[(1-isopropyl-1H-pyrazol-4-yl)amino]carbonyl}amino)pyrrolidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 11.393637
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8398154
• LogD (pH = 7.4): 1.8397926
• Log P: 1.8398347
• 摩尔折射率: 113.6583 cm^3
• 极化性: 38.599773 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.56
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6