2-{4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-ylformamido}-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase编号: 838343
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(C(NC(=O)c2sc3c(c2)CCCCC3)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: O=C(c1cc2c(s1)CCCCC2)NC(c1c(C)[nH]nc1C)C(=O)O
• InChI: InChI=1S/C17H21N3O3S/c1-9-14(10(2)20-19-9)15(17(22)23)18-16(21)13-8-11-6-4-3-5-7-12(11)24-13/h8,15H,3-7H2,1-2H3,(H,18,21)(H,19,20)(H,22,23)
• InChIKey: UFKJWFMGSFCAJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-ylformamido}-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC传统名: {4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-ylformamido}(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• 别名: (3,5-dimethyl-1H-pyrazol-4-yl)[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 4.0294685
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4686463
• LogD (pH = 7.4): -0.1536534
• Log P: 2.6321177
• 摩尔折射率: 92.8154 cm^3
• 极化性: 34.34899 Å^3
• 极化表面积: 95.08 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: 3.22
• LOG S: -4.49
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4