N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 821128
• 分子式: C25H38FN5O
• 平均质量: 443.6005232
• 单一同位素质量: 443.30603908
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(CC1CCCN(C1)Cc1ccccc1F)CCN(C)C)C
• InChI: InChI=1S/C25H38FN5O/c1-5-9-22-16-24(29(4)27-22)25(32)31(15-14-28(2)3)18-20-10-8-13-30(17-20)19-21-11-6-7-12-23(21)26/h6-7,11-12,16,20H,5,8-10,13-15,17-19H2,1-4H3
• InChIKey: NBEVOWPYFDXGSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.056283
• LogD (pH = 7.4): 1.4678633
• Log P: 3.3103573
• 摩尔折射率: 140.5485 cm^3
• 极化性: 49.005444 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.84
• LOG S: -3.76
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7