1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-amido]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

• ChemBase编号: 639004
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NC1(c2c(CCC1)cccc2)C(=O)O
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NC1(CCCc2c1cccc2)C(=O)O
• InChI: InChI=1S/C20H20N4O3/c1-24-11-5-9-17(24)15-12-16(23-22-15)18(25)21-20(19(26)27)10-4-7-13-6-2-3-8-14(13)20/h2-3,5-6,8-9,11-12H,4,7,10H2,1H3,(H,21,25)(H,22,23)(H,26,27)
• InChIKey: GJRDEEWRZRFZHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-amido]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• IUPAC传统名: 1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-amido]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
• 别名: 1-({[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}amino)-1,2,3,4-tetrahydro-1-naphthalenecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.515127
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9693429
• LogD (pH = 7.4): -0.42796838
• Log P: 2.9477808
• 摩尔折射率: 100.814 cm^3
• 极化性: 38.89116 Å^3
• 极化表面积: 100.01 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: 1.45
• LOG S: -3.1
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 4