2-{[(adamantan-1-yl)carbamoyl]amino}-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase编号: 323824
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(C(NC(=O)NC23CC4CC(C3)CC(C2)C4)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: O=C(NC12CC3CC(C2)CC(C1)C3)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C18H26N4O3/c1-9-14(10(2)22-21-9)15(16(23)24)19-17(25)20-18-6-11-3-12(7-18)5-13(4-11)8-18/h11-13,15H,3-8H2,1-2H3,(H,21,22)(H,23,24)(H2,19,20,25)
• InChIKey: QZVIGYJQYVMUNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(adamantan-1-yl)carbamoyl]amino}-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC传统名: {[(adamantan-1-yl)carbamoyl]amino}(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• 别名: {[(1-adamantylamino)carbonyl]amino}(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.9042246
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.5005365
• LogD (pH = 7.4): -2.0473764
• Log P: 0.7237076
• 摩尔折射率: 92.4239 cm^3
• 极化性: 35.328663 Å^3
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 2.08
• LOG S: -3.5
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 4