N-{[1-(dimethylamino)cycloheptyl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 680605
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCC1(N(C)C)CCCCCC1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NCC1(CCCCCC1)N(C)C
• InChI: InChI=1S/C18H32N4O/c1-5-10-15-13-16(22(4)20-15)17(23)19-14-18(21(2)3)11-8-6-7-9-12-18/h13H,5-12,14H2,1-4H3,(H,19,23)
• InChIKey: FWTWPADPNMNMIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethylamino)cycloheptyl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[1-(dimethylamino)cycloheptyl]methyl}-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-{[1-(dimethylamino)cycloheptyl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.419362
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.54071075
• LogD (pH = 7.4): 0.69986343
• Log P: 2.8581505
• 摩尔折射率: 106.1573 cm^3
• 极化性: 36.39353 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.71
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6