N-{[1-(dimethylamino)cycloheptyl]methyl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 392776
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCC1(N(C)C)CCCCCC1
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)NCC1(CCCCCC1)N(C)C
• InChI: InChI=1S/C18H32N4O/c1-5-12-22-13-16(15(2)20-22)17(23)19-14-18(21(3)4)10-8-6-7-9-11-18/h13H,5-12,14H2,1-4H3,(H,19,23)
• InChIKey: CNAPVYBRDWDLRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethylamino)cycloheptyl]methyl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[1-(dimethylamino)cycloheptyl]methyl}-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-{[1-(dimethylamino)cycloheptyl]methyl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.472311
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7265353
• LogD (pH = 7.4): 0.51405925
• Log P: 2.6723752
• 摩尔折射率: 106.3245 cm^3
• 极化性: 36.39231 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: 3.17
• LOG S: -4.24
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6