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

• ChemBase编号: 791645
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)NCCc1c[nH]nc1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCCc1c[nH]nc1
• InChI: InChI=1S/C17H19N5O3/c1-24-14-3-2-4-15(8-14)25-11-13-7-16(22-21-13)17(23)18-6-5-12-9-19-20-10-12/h2-4,7-10H,5-6,11H2,1H3,(H,18,23)(H,19,20)(H,21,22)
• InChIKey: ALILOYZBTHVMBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.11405
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3838012
• LogD (pH = 7.4): 1.3759403
• Log P: 1.3840466
• 摩尔折射率: 93.82 cm^3
• 极化性: 34.729965 Å^3
• 极化表面积: 104.92 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: 5
• 质子供体: 3
• Log P: -0.09
• LOG S: -2.92
• 极化表面积: 104.92 Å^2
• 可自由旋转的化学键: 8