N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 321634
• 分子式: C25H38N4O3
• 平均质量: 442.59422
• 单一同位素质量: 442.2943911
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(nn1C)CCC)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C25H38N4O3/c1-5-8-22-17-23(27(2)26-22)25(30)29(15-16-31-3)18-20-11-13-28(14-12-20)19-21-9-6-7-10-24(21)32-4/h6-7,9-10,17,20H,5,8,11-16,18-19H2,1-4H3
• InChIKey: RQZZNMIKOLOIMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.109014004
• LogD (pH = 7.4): 1.873853
• Log P: 2.9028072
• 摩尔折射率: 139.9185 cm^3
• 极化性: 49.19661 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.65
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7