N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(morpholin-2-yl)acetamide

• ChemBase编号: 401510
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1(ncc(c1)CN(C(=O)CC1OCCNC1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)CC1CNCCO1)C
• InChI: InChI=1S/C18H24N4O3/c1-21(18(23)9-17-11-19-6-7-25-17)12-14-10-20-22(13-14)15-4-3-5-16(8-15)24-2/h3-5,8,10,13,17,19H,6-7,9,11-12H2,1-2H3
• InChIKey: WRLXSYCRASGQRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(morpholin-2-yl)acetamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-2-(morpholin-2-yl)acetamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(2-morpholinyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.110314
• LogD (pH = 7.4): -0.4214534
• Log P: 0.6564141
• 摩尔折射率: 95.2752 cm^3
• 极化性: 37.352505 Å^3
• 极化表面积: 68.62 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: 1
• Log P: -0.56
• LOG S: -2.54
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6