2-[N-cycloheptyl-1-(5-methyl-1-propyl-1H-pyrazol-4-yl)formamido]acetic acid

• ChemBase编号: 676692
• 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)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(C1CCCCCC1)CC(=O)O
• InChI: InChI=1S/C17H27N3O3/c1-3-10-20-13(2)15(11-18-20)17(23)19(12-16(21)22)14-8-6-4-5-7-9-14/h11,14H,3-10,12H2,1-2H3,(H,21,22)
• InChIKey: BFUJPUVMIFVOBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-cycloheptyl-1-(5-methyl-1-propyl-1H-pyrazol-4-yl)formamido]acetic acid
• IUPAC传统名: [N-cycloheptyl-1-(5-methyl-1-propylpyrazol-4-yl)formamido]acetic acid
• 别名: N-cycloheptyl-N-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]glycine

理论计算性质

JChem

• Acid pKa: 3.8008518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79484415
• LogD (pH = 7.4): -0.7638529
• Log P: 2.4998124
• 摩尔折射率: 99.9553 cm^3
• 极化性: 33.57662 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: 2.59
• LOG S: -3.76
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6