methyl 3-[(adamantan-1-ylformamido)methyl]-5-(1,3-dimethyl-1H-pyrazole-5-amido)benzoate

• ChemBase编号: 565744
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: c1(n(nc(c1)C)C)C(=O)Nc1cc(C(=O)OC)cc(c1)CNC(=O)C12CC3CC(C1)CC(C2)C3
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C23CC4CC(C3)CC(C2)C4)cc(c1)NC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C26H32N4O4/c1-15-4-22(30(2)29-15)23(31)28-21-9-19(8-20(10-21)24(32)34-3)14-27-25(33)26-11-16-5-17(12-26)7-18(6-16)13-26/h4,8-10,16-18H,5-7,11-14H2,1-3H3,(H,27,33)(H,28,31)
• InChIKey: ZUDPSKSVXUJNDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(adamantan-1-ylformamido)methyl]-5-(1,3-dimethyl-1H-pyrazole-5-amido)benzoate
• IUPAC传统名: methyl 3-[(adamantan-1-ylformamido)methyl]-5-(2,5-dimethylpyrazole-3-amido)benzoate
• 别名: methyl 3-{[(1-adamantylcarbonyl)amino]methyl}-5-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 12.608962
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0954998
• LogD (pH = 7.4): 3.0955725
• Log P: 3.095576
• 摩尔折射率: 140.651 cm^3
• 极化性: 48.840168 Å^3
• 极化表面积: 102.32 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: 6
• 质子供体: 2
• Log P: 3.22
• LOG S: -6.58
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 6