N-ethyl-1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidine-3-carboxamide

• ChemBase编号: 577861
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C18H22N4O3/c1-2-19-17(23)13-8-9-22(11-13)18(24)16-10-14(20-21-16)12-25-15-6-4-3-5-7-15/h3-7,10,13H,2,8-9,11-12H2,1H3,(H,19,23)(H,20,21)
• InChIKey: SUTWJUJQDAWGHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]carbonyl}pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.083314
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.006054
• LogD (pH = 7.4): 1.0051888
• Log P: 1.0060663
• 摩尔折射率: 94.2929 cm^3
• 极化性: 35.48785 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: -0.73
• LOG S: -2.38
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6