N-(1-methyl-1H-pyrazol-4-yl)-3-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}benzamide

• ChemBase编号: 441588
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(cn(nc1)C)NC(=O)c1cc(CN2CCN(CC3OCCC3)CC2)ccc1
• Canonical SMILES: Cn1ncc(c1)NC(=O)c1cccc(c1)CN1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C21H29N5O2/c1-24-15-19(13-22-24)23-21(27)18-5-2-4-17(12-18)14-25-7-9-26(10-8-25)16-20-6-3-11-28-20/h2,4-5,12-13,15,20H,3,6-11,14,16H2,1H3,(H,23,27)
• InChIKey: OXMPCYLZNZJEHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-pyrazol-4-yl)-3-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}benzamide
• IUPAC传统名: N-(1-methylpyrazol-4-yl)-3-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}benzamide
• 别名: N-(1-methyl-1H-pyrazol-4-yl)-3-{[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.439411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8133412
• LogD (pH = 7.4): 0.95557356
• Log P: 1.700096
• 摩尔折射率: 123.3424 cm^3
• 极化性: 42.20611 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: -3.07
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6