1-(2-{[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]formamido}ethyl)piperidine-3-carboxamide

• ChemBase编号: 739902
• 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)c1cc(OC)ccc1)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C19H25N5O3/c1-27-15-6-2-4-13(10-15)16-11-17(23-22-16)19(26)21-7-9-24-8-3-5-14(12-24)18(20)25/h2,4,6,10-11,14H,3,5,7-9,12H2,1H3,(H2,20,25)(H,21,26)(H,22,23)
• InChIKey: JSCHQSUJGRFBBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.385153
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9892225
• LogD (pH = 7.4): -0.22089608
• Log P: 0.38041452
• 摩尔折射率: 102.8946 cm^3
• 极化性: 40.1835 Å^3
• 极化表面积: 113.34 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: 5
• 质子供体: 3
• Log P: -0.94
• LOG S: -2.42
• 极化表面积: 113.34 Å^2
• 可自由旋转的化学键: 7