N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(4-methoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 850869
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)N(CC1CCN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1[nH]nc(c1)c1ccc(cc1)OC)C
• InChI: InChI=1S/C21H30N4O3/c1-24(15-16-8-10-25(11-9-16)12-13-27-2)21(26)20-14-19(22-23-20)17-4-6-18(28-3)7-5-17/h4-7,14,16H,8-13,15H2,1-3H3,(H,22,23)
• InChIKey: CQHJOIVOJBHWDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.530814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2939522
• LogD (pH = 7.4): 0.3673529
• Log P: 1.4564995
• 摩尔折射率: 111.0347 cm^3
• 极化性: 43.34414 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.59
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 8