2-[N-cycloheptyl-1-(1-methyl-3-propyl-1H-pyrazol-5-yl)formamido]acetic acid

• ChemBase编号: 841622
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(C(=O)N(CC(=O)O)C2CCCCCC2)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N(C1CCCCCC1)CC(=O)O
• InChI: InChI=1S/C17H27N3O3/c1-3-8-13-11-15(19(2)18-13)17(23)20(12-16(21)22)14-9-6-4-5-7-10-14/h11,14H,3-10,12H2,1-2H3,(H,21,22)
• InChIKey: RKEHMDMXFAXZDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-cycloheptyl-1-(1-methyl-3-propyl-1H-pyrazol-5-yl)formamido]acetic acid
• IUPAC传统名: [N-cycloheptyl-1-(2-methyl-5-propylpyrazol-3-yl)formamido]acetic acid
• 别名: N-cycloheptyl-N-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]glycine

理论计算性质

JChem

• Acid pKa: 3.801534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9094247
• LogD (pH = 7.4): -0.64765555
• Log P: 2.6173966
• 摩尔折射率: 99.2299 cm^3
• 极化性: 33.576252 Å^3
• 极化表面积: 75.43 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: 1
• Log P: 1.97
• LOG S: -3.23
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6