3-{1-[3-(5-methylthiophen-2-yl)-1H-pyrazol-5-yl]-N-(pyridin-3-ylmethyl)formamido}propanoic acid

• ChemBase编号: 570150
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N(Cc1cnccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN(C(=O)c1[nH]nc(c1)c1ccc(s1)C)Cc1cccnc1
• InChI: InChI=1S/C18H18N4O3S/c1-12-4-5-16(26-12)14-9-15(21-20-14)18(25)22(8-6-17(23)24)11-13-3-2-7-19-10-13/h2-5,7,9-10H,6,8,11H2,1H3,(H,20,21)(H,23,24)
• InChIKey: QTZQTETUOUVCMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(5-methylthiophen-2-yl)-1H-pyrazol-5-yl]-N-(pyridin-3-ylmethyl)formamido}propanoic acid
• IUPAC传统名: 3-{1-[5-(5-methylthiophen-2-yl)-2H-pyrazol-3-yl]-N-(pyridin-3-ylmethyl)formamido}propanoic acid
• 别名: N-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-N-(3-pyridinylmethyl)-beta-alanine

理论计算性质

JChem

• Acid pKa: 4.2936172
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0707396
• LogD (pH = 7.4): -0.64267075
• Log P: 1.379575
• 摩尔折射率: 98.4448 cm^3
• 极化性: 37.949184 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: 0.62
• LOG S: -1.13
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 7