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

• ChemBase编号: 494774
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: C(=O)(c1c[nH]nc1)N(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(C(=O)c1c[nH]nc1)CC1CCCO1
• InChI: InChI=1S/C23H32N4O2/c1-18-5-2-3-6-20(18)16-26-10-8-19(9-11-26)15-27(17-22-7-4-12-29-22)23(28)21-13-24-25-14-21/h2-3,5-6,13-14,19,22H,4,7-12,15-17H2,1H3,(H,24,25)
• InChIKey: DWJLXLASOPTCLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.038118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5730897
• LogD (pH = 7.4): 0.9101671
• Log P: 2.3404908
• 摩尔折射率: 116.7948 cm^3
• 极化性: 44.190933 Å^3
• 极化表面积: 61.46 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: 1.72
• LOG S: -3.56
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7