3-(3-methoxyphenyl)-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 343842
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NC(CN1CCOCC1)(C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C19H26N4O3/c1-19(2,13-23-7-9-26-10-8-23)21-18(24)16-12-20-22-17(16)14-5-4-6-15(11-14)25-3/h4-6,11-12H,7-10,13H2,1-3H3,(H,20,22)(H,21,24)
• InChIKey: LLNNADZSKBQFOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-methoxyphenyl)-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]-1H-pyrazole-4-carboxamide
• 别名: N-(1,1-dimethyl-2-morpholin-4-ylethyl)-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.718784
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.47632
• LogD (pH = 7.4): 1.6394178
• Log P: 1.7244463
• 摩尔折射率: 101.0985 cm^3
• 极化性: 39.663315 Å^3
• 极化表面积: 79.48 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: 5
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.39
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 6