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

• ChemBase编号: 642477
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)c1[nH]nc(c1)C1CC1)C
• InChI: InChI=1S/C23H32N4O2/c1-26(23(28)21-14-20(24-25-21)18-9-10-18)15-17-6-5-12-27(16-17)13-11-19-7-3-4-8-22(19)29-2/h3-4,7-8,14,17-18H,5-6,9-13,15-16H2,1-2H3,(H,24,25)
• InChIKey: STCAVLSVKKXWJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.778647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37629053
• LogD (pH = 7.4): 1.2434664
• Log P: 2.4336545
• 摩尔折射率: 116.4865 cm^3
• 极化性: 44.09842 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.75
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7