1-[3-(trimethyl-1H-pyrazol-4-yl)propanamido]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

• ChemBase编号: 449187
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1n(c(c(c1C)CCC(=O)NC1(c2c(CCC1)cccc2)C(=O)O)C)C
• Canonical SMILES: O=C(NC1(CCCc2c1cccc2)C(=O)O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H25N3O3/c1-13-16(14(2)23(3)22-13)10-11-18(24)21-20(19(25)26)12-6-8-15-7-4-5-9-17(15)20/h4-5,7,9H,6,8,10-12H2,1-3H3,(H,21,24)(H,25,26)
• InChIKey: IWAPVKOGQXLIJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(trimethyl-1H-pyrazol-4-yl)propanamido]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• IUPAC传统名: 1-[3-(trimethylpyrazol-4-yl)propanamido]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
• 别名: 1-{[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]amino}-1,2,3,4-tetrahydro-1-naphthalenecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8084025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.81250715
• LogD (pH = 7.4): -0.6699124
• Log P: 2.1116035
• 摩尔折射率: 110.2489 cm^3
• 极化性: 37.668743 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.13
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5