N-methyl-5-(phenoxymethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 662685
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccccc1)CCc1c[nH]nc1
• InChI: InChI=1S/C17H19N5O2/c1-22(8-7-13-10-18-19-11-13)17(23)16-9-14(20-21-16)12-24-15-5-3-2-4-6-15/h2-6,9-11H,7-8,12H2,1H3,(H,18,19)(H,20,21)
• InChIKey: BMPABMPBTMPTLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(phenoxymethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-methyl-5-(phenoxymethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: N-methyl-5-(phenoxymethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.088096
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7652408
• LogD (pH = 7.4): 1.7645241
• Log P: 1.7653939
• 摩尔折射率: 92.2535 cm^3
• 极化性: 34.02825 Å^3
• 极化表面积: 86.9 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: 2
• Log P: 0.2
• LOG S: -3.05
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 7