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

• ChemBase编号: 391330
• 分子式: C26H38N4O2
• 平均质量: 438.60552
• 单一同位素质量: 438.29947648
• SMILES: c1(n(nc(c1)CC)C)C(=O)N(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CCc1nn(c(c1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C26H38N4O2/c1-4-23-16-25(28(3)27-23)26(31)30(19-24-10-7-15-32-24)17-21-11-13-29(14-12-21)18-22-9-6-5-8-20(22)2/h5-6,8-9,16,21,24H,4,7,10-15,17-19H2,1-3H3
• InChIKey: NLFXXIKUYCRCND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-2-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
• 别名: 3-ethyl-1-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): 0.30234787
• LogD (pH = 7.4): 1.786694
• Log P: 3.5948958
• 摩尔折射率: 141.1067 cm^3
• 极化性: 49.55675 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: -4.21
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7