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

• ChemBase编号: 628753
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)NCCN1CCCC1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCCN1CCCC1
• InChI: InChI=1S/C18H24N4O3/c1-24-15-5-4-6-16(12-15)25-13-14-11-17(21-20-14)18(23)19-7-10-22-8-2-3-9-22/h4-6,11-12H,2-3,7-10,13H2,1H3,(H,19,23)(H,20,21)
• InChIKey: WHJMVVNTPSWMCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.117675
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0948875
• LogD (pH = 7.4): 0.6765241
• Log P: 1.2160647
• 摩尔折射率: 96.3251 cm^3
• 极化性: 36.467194 Å^3
• 极化表面积: 79.48 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: 2
• Log P: 0.1
• LOG S: -3.11
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 8