N-[2-(4-methylmorpholin-2-yl)ethyl]-3-(3-methylphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 617446
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(n[nH]c1)c1cc(ccc1)C)C(=O)NCCC1OCCN(C1)C
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)c1c[nH]nc1c1cccc(c1)C
• InChI: InChI=1S/C18H24N4O2/c1-13-4-3-5-14(10-13)17-16(11-20-21-17)18(23)19-7-6-15-12-22(2)8-9-24-15/h3-5,10-11,15H,6-9,12H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: SCRUOMYHLQZWNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methylmorpholin-2-yl)ethyl]-3-(3-methylphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(4-methylmorpholin-2-yl)ethyl]-3-(3-methylphenyl)-1H-pyrazole-4-carboxamide
• 别名: N-[2-(4-methylmorpholin-2-yl)ethyl]-3-(3-methylphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.951977
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.12418311
• LogD (pH = 7.4): 1.6081041
• Log P: 1.8181142
• 摩尔折射率: 95.1551 cm^3
• 极化性: 37.070312 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 1.32
• LOG S: -2.72
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5