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

• ChemBase编号: 603461
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: n1(nc(c(c1C)NC(=O)NC12CC3CC(C2)CC(C1)C3)C)CC(=O)O
• Canonical SMILES: O=C(NC12CC3CC(C2)CC(C1)C3)Nc1c(C)nn(c1C)CC(=O)O
• InChI: InChI=1S/C18H26N4O3/c1-10-16(11(2)22(21-10)9-15(23)24)19-17(25)20-18-6-12-3-13(7-18)5-14(4-12)8-18/h12-14H,3-9H2,1-2H3,(H,23,24)(H2,19,20,25)
• InChIKey: DRGNNHQAUINOCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.510337
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6721768
• LogD (pH = 7.4): -1.9770434
• Log P: 1.0989357
• 摩尔折射率: 104.8404 cm^3
• 极化性: 35.32234 Å^3
• 极化表面积: 96.25 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: 3
• Log P: 1.38
• LOG S: -2.9
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 4