2-[2-(adamantan-1-ylsulfanyl)acetamido]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase编号: 666250
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: c1(C(C(=O)O)NC(=O)CSC23CC4CC(C3)CC(C2)C4)c([nH]nc1C)C
• Canonical SMILES: O=C(NC(c1c(C)n[nH]c1C)C(=O)O)CSC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H27N3O3S/c1-10-16(11(2)22-21-10)17(18(24)25)20-15(23)9-26-19-6-12-3-13(7-19)5-14(4-12)8-19/h12-14,17H,3-9H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)
• InChIKey: NMJVEAQXZVMTFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7216928
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.34494597
• LogD (pH = 7.4): -1.7348063
• Log P: 1.0738586
• 摩尔折射率: 101.4783 cm^3
• 极化性: 39.079403 Å^3
• 极化表面积: 95.08 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: 3
• Log P: 2.52
• LOG S: -4.1
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 6