1-[2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-N-cycloheptylpiperidine-4-carboxamide

• ChemBase编号: 541856
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(C(C(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)N)c([nH]nc1C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C(c1c(C)n[nH]c1C)N)NC1CCCCCC1
• InChI: InChI=1S/C20H33N5O2/c1-13-17(14(2)24-23-13)18(21)20(27)25-11-9-15(10-12-25)19(26)22-16-7-5-3-4-6-8-16/h15-16,18H,3-12,21H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: VJDZZOSNKHILRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-N-cycloheptylpiperidine-4-carboxamide
• IUPAC传统名: 1-[2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-N-cycloheptylpiperidine-4-carboxamide
• 别名: 1-[amino(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-N-cycloheptylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.783967
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0560666
• LogD (pH = 7.4): 0.50871146
• Log P: 0.79816216
• 摩尔折射率: 106.1215 cm^3
• 极化性: 40.77601 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.74
• LOG S: -3.42
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4