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

• ChemBase编号: 342943
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: c1(n[nH]c(c1)C)C(=O)N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1[nH]nc(c1)C(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H31N5O/c1-19-6-3-4-8-23(19)18-29-12-9-21(10-13-29)16-30(17-22-7-5-11-26-15-22)25(31)24-14-20(2)27-28-24/h3-8,11,14-15,21H,9-10,12-13,16-18H2,1-2H3,(H,27,28)
• InChIKey: XACQKGMPYLGMDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-methyl-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.888505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.028246691
• LogD (pH = 7.4): 1.5836738
• Log P: 3.2752702
• 摩尔折射率: 125.7735 cm^3
• 极化性: 47.32597 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.44
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7