1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-amido]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

• ChemBase编号: 571889
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NC1(c2c(CCC1)cccc2)C(=O)O
• Canonical SMILES: CCn1nc(cc1C(=O)NC1(CCCc2c1cccc2)C(=O)O)CC(C)C
• InChI: InChI=1S/C21H27N3O3/c1-4-24-18(13-16(23-24)12-14(2)3)19(25)22-21(20(26)27)11-7-9-15-8-5-6-10-17(15)21/h5-6,8,10,13-14H,4,7,9,11-12H2,1-3H3,(H,22,25)(H,26,27)
• InChIKey: SOSUUSGUZSQLLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5035791
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7348173
• LogD (pH = 7.4): 0.35710925
• Log P: 3.5860171
• 摩尔折射率: 114.8494 cm^3
• 极化性: 39.378788 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.44
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6