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

• ChemBase编号: 508100
• 分子式: C26H38N4O2
• 平均质量: 438.60552
• 单一同位素质量: 438.29947648
• SMILES: c1(n(nc(c1)C)CC)C(=O)N(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C26H38N4O2/c1-4-30-25(16-21(3)27-30)26(31)29(19-24-10-7-15-32-24)17-22-11-13-28(14-12-22)18-23-9-6-5-8-20(23)2/h5-6,8-9,16,22,24H,4,7,10-15,17-19H2,1-3H3
• InChIKey: MXTADUSKXFMUFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-3-methyl-N-{[1-(2-methylbenzyl)-4-piperidinyl]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): -0.04139821
• LogD (pH = 7.4): 1.442966
• Log P: 3.251168
• 摩尔折射率: 141.2284 cm^3
• 极化性: 49.55695 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: 3.82
• LOG S: -3.87
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7