3-(3-methoxyphenyl)-N-[1-(3-methylphenyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 714021
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NC1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NC1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C23H26N4O2/c1-16-5-3-7-19(13-16)27-11-9-18(10-12-27)24-23(28)22-15-21(25-26-22)17-6-4-8-20(14-17)29-2/h3-8,13-15,18H,9-12H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: AZMLEEHJQRUWFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.357542
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.292818
• LogD (pH = 7.4): 3.568794
• Log P: 3.5784996
• 摩尔折射率: 115.8162 cm^3
• 极化性: 44.43152 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.26
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5