2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-[4-(1H-pyrazol-1-yl)phenyl]acetic acid

• ChemBase编号: 376417
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(nccc1)c1ccc(C(N2CCN(C3CCCC3)CCC2)C(=O)O)cc1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)n1cccn1)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H28N4O2/c26-21(27)20(17-7-9-19(10-8-17)25-14-3-11-22-25)24-13-4-12-23(15-16-24)18-5-1-2-6-18/h3,7-11,14,18,20H,1-2,4-6,12-13,15-16H2,(H,26,27)
• InChIKey: SCALKLWMUYRONQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-[4-(1H-pyrazol-1-yl)phenyl]acetic acid
• IUPAC传统名: (4-cyclopentyl-1,4-diazepan-1-yl)[4-(pyrazol-1-yl)phenyl]acetic acid
• 别名: (4-cyclopentyl-1,4-diazepan-1-yl)[4-(1H-pyrazol-1-yl)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.0477898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3131874
• LogD (pH = 7.4): 0.20772962
• Log P: 0.21492565
• 摩尔折射率: 106.121 cm^3
• 极化性: 41.605732 Å^3
• 极化表面积: 61.6 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: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -6.59
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5