3-(4-methoxyphenyl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 323792
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C22H25N5O2/c1-29-19-9-7-16(8-10-19)20-13-21(26-25-20)22(28)24-18-6-4-12-27(15-18)14-17-5-2-3-11-23-17/h2-3,5,7-11,13,18H,4,6,12,14-15H2,1H3,(H,24,28)(H,25,26)
• InChIKey: OHPAUBFIHCFNTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.455942
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1525668
• LogD (pH = 7.4): 2.1609583
• Log P: 2.2196333
• 摩尔折射率: 111.9892 cm^3
• 极化性: 43.983997 Å^3
• 极化表面积: 83.14 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: 2
• Log P: 3.45
• LOG S: -4.31
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5