N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 376042
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(C(=O)N(CC2CCN(CC2)C)CCc2ccc(cc2)OC)n(ncc1)C
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1ccnn1C)CC1CCN(CC1)C
• InChI: InChI=1S/C21H30N4O2/c1-23-13-9-18(10-14-23)16-25(21(26)20-8-12-22-24(20)2)15-11-17-4-6-19(27-3)7-5-17/h4-8,12,18H,9-11,13-16H2,1-3H3
• InChIKey: UEGTZZGYXRFNCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-2-methyl-N-[(1-methylpiperidin-4-yl)methyl]pyrazole-3-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methyl-4-piperidinyl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2148706
• LogD (pH = 7.4): 0.39969188
• Log P: 1.9619694
• 摩尔折射率: 119.8106 cm^3
• 极化性: 41.219166 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 1.76
• LOG S: -2.71
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6