N-ethyl-4-[3-(4-methoxyphenyl)-1H-pyrazole-5-amido]piperidine-1-carboxamide

• ChemBase编号: 639501
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NC1CCN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NC(=O)c1[nH]nc(c1)c1ccc(cc1)OC
• InChI: InChI=1S/C19H25N5O3/c1-3-20-19(26)24-10-8-14(9-11-24)21-18(25)17-12-16(22-23-17)13-4-6-15(27-2)7-5-13/h4-7,12,14H,3,8-11H2,1-2H3,(H,20,26)(H,21,25)(H,22,23)
• InChIKey: MMIKPSPFYFOXGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-[3-(4-methoxyphenyl)-1H-pyrazole-5-amido]piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-[5-(4-methoxyphenyl)-2H-pyrazole-3-amido]piperidine-1-carboxamide
• 别名: N-ethyl-4-({[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}amino)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.45652
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6477214
• LogD (pH = 7.4): 0.64408726
• Log P: 0.6477907
• 摩尔折射率: 102.8697 cm^3
• 极化性: 39.793602 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.75
• LOG S: -2.55
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5