1-(5-methyl-1-propyl-1H-pyrazole-4-amido)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

• ChemBase编号: 496021
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)NC2(c3c(CCC2)cccc3)C(=O)O)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC1(CCCc2c1cccc2)C(=O)O
• InChI: InChI=1S/C19H23N3O3/c1-3-11-22-13(2)15(12-20-22)17(23)21-19(18(24)25)10-6-8-14-7-4-5-9-16(14)19/h4-5,7,9,12H,3,6,8,10-11H2,1-2H3,(H,21,23)(H,24,25)
• InChIKey: DHOGNAMGXPRVQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5201504
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.99481606
• LogD (pH = 7.4): -0.39764342
• Log P: 2.9737103
• 摩尔折射率: 106.2776 cm^3
• 极化性: 35.70604 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: 2.73
• LOG S: -4.02
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5