benzyl 3-({[(1,3-dimethyl-1H-pyrazol-5-yl)carbamoyl]amino}methyl)piperidine-1-carboxylate

• ChemBase编号: 677865
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(n(nc(c1)C)C)NC(=O)NCC1CN(C(=O)OCc2ccccc2)CCC1
• Canonical SMILES: O=C(Nc1cc(nn1C)C)NCC1CCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C20H27N5O3/c1-15-11-18(24(2)23-15)22-19(26)21-12-17-9-6-10-25(13-17)20(27)28-14-16-7-4-3-5-8-16/h3-5,7-8,11,17H,6,9-10,12-14H2,1-2H3,(H2,21,22,26)
• InChIKey: OUJSXQCPOZQLHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 3-({[(1,3-dimethyl-1H-pyrazol-5-yl)carbamoyl]amino}methyl)piperidine-1-carboxylate
• IUPAC传统名: benzyl 3-({[(2,5-dimethylpyrazol-3-yl)carbamoyl]amino}methyl)piperidine-1-carboxylate
• 别名: benzyl 3-[({[(1,3-dimethyl-1H-pyrazol-5-yl)amino]carbonyl}amino)methyl]piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.353196
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8486465
• LogD (pH = 7.4): 1.8492223
• Log P: 1.8492302
• 摩尔折射率: 117.9203 cm^3
• 极化性: 40.358 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: 2.37
• LOG S: -4.03
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6