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

• ChemBase编号: 438051
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: c1(C(=O)N(CC2CN(CCc3c(C)cccc3)CCC2)C)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N(CC1CCCN(C1)CCc1ccccc1C)C)C
• InChI: InChI=1S/C24H36N4O/c1-18(2)14-22-15-23(26-25-22)24(29)27(4)16-20-9-7-12-28(17-20)13-11-21-10-6-5-8-19(21)3/h5-6,8,10,15,18,20H,7,9,11-14,16-17H2,1-4H3,(H,25,26)
• InChIKey: CYMGLUTYFHJKAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.935835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7717484
• LogD (pH = 7.4): 2.163323
• Log P: 3.5920458
• 摩尔折射率: 121.4418 cm^3
• 极化性: 45.92412 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 4.12
• LOG S: -5.35
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7