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

• ChemBase编号: 591527
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: c1(nn(c(c1)C)C)C(=O)N(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1nn(c(c1)C)C)CC(C)C
• InChI: InChI=1S/C24H36N4O2/c1-18(2)15-28(24(29)22-14-19(3)26(4)25-22)16-20-10-12-27(13-11-20)17-21-8-6-7-9-23(21)30-5/h6-9,14,18,20H,10-13,15-17H2,1-5H3
• InChIKey: PVYYKFHNQSYUBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7893137
• LogD (pH = 7.4): 2.5540686
• Log P: 3.5830219
• 摩尔折射率: 133.7 cm^3
• 极化性: 46.66668 Å^3

Provided by Chembridge

• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.85