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

• ChemBase编号: 402444
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC1CCCN(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H30N4O2/c1-4-10-25-16(2)20(13-22-25)21(26)23-18-8-6-11-24(15-18)14-17-7-5-9-19(12-17)27-3/h5,7,9,12-13,18H,4,6,8,10-11,14-15H2,1-3H3,(H,23,26)
• InChIKey: ZMDVHTOLMZQLLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.858616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57282364
• LogD (pH = 7.4): 2.2268717
• Log P: 2.6053247
• 摩尔折射率: 119.6649 cm^3
• 极化性: 41.13715 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 3.17
• LOG S: -4.25
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4