3-(3-methoxyphenyl)-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 539590
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCC1CN(CCC1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCC1CCCN(C1)C
• InChI: InChI=1S/C18H24N4O2/c1-22-8-4-5-13(12-22)11-19-18(23)17-10-16(20-21-17)14-6-3-7-15(9-14)24-2/h3,6-7,9-10,13H,4-5,8,11-12H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: VHFDOONNDAMHLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(3-methoxyphenyl)-N-[(1-methylpiperidin-3-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Log P: 1.2598337
• 摩尔折射率: 94.9957 cm^3
• 极化性: 37.133377 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
• Acid pKa: 9.496914
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4842522
• LogD (pH = 7.4): 0.13897009

Provided by Chembridge

• Log P: 0.93
• LOG S: -2.39
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2