3-ethyl-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-1-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 377002
• 分子式: C25H35FN4O2
• 平均质量: 442.5694032
• 单一同位素质量: 442.2744046
• SMILES: c1(n(nc(c1)CC)C)C(=O)N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: CCc1nn(c(c1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)C
• InChI: InChI=1S/C25H35FN4O2/c1-3-21-15-24(28(2)27-21)25(31)30(18-22-8-6-14-32-22)16-19-10-12-29(13-11-19)17-20-7-4-5-9-23(20)26/h4-5,7,9,15,19,22H,3,6,8,10-14,16-18H2,1-2H3
• InChIKey: HEOSPZJHDXIMMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-1-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2-methyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
• 别名: 3-ethyl-N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-1-methyl-N-(tetrahydro-2-furanylmethyl)-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): 0.7343268
• LogD (pH = 7.4): 2.5010042
• Log P: 3.2241764
• 摩尔折射率: 136.2819 cm^3
• 极化性: 47.455894 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.13
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7