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

• ChemBase编号: 713125
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(cn(nc1)C(C)C)C(=O)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C20H28N4O2/c1-15(2)24-13-17(11-21-24)20(25)22-18-7-5-9-23(14-18)12-16-6-4-8-19(10-16)26-3/h4,6,8,10-11,13,15,18H,5,7,9,12,14H2,1-3H3,(H,22,25)
• InChIKey: SCHVTZTXEKRWKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.504182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28148258
• LogD (pH = 7.4): 1.929891
• Log P: 2.2998161
• 摩尔折射率: 114.41 cm^3
• 极化性: 39.3742 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 3.02
• LOG S: -3.95
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4