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

• ChemBase编号: 685138
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1([nH]nc(c1)CCC)C(=O)NC1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C19H26N4O/c1-3-5-16-13-18(22-21-16)19(24)20-15-8-10-23(11-9-15)17-7-4-6-14(2)12-17/h4,6-7,12-13,15H,3,5,8-11H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: BDGZYDURLLQDJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.7946415
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.693816
• LogD (pH = 7.4): 2.972804
• Log P: 2.9795697
• 摩尔折射率: 98.4082 cm^3
• 极化性: 36.39778 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.66
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5