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

• ChemBase编号: 349277
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(cn(nc1)C(C)C)C(=O)NC1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)NC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C19H26N4O2/c1-14(2)23-13-16(11-20-23)19(25)21-17-6-8-22(9-7-17)12-15-4-3-5-18(24)10-15/h3-5,10-11,13-14,17,24H,6-9,12H2,1-2H3,(H,21,25)
• InChIKey: QATUIPYTHNYBFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.434527
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6684415
• LogD (pH = 7.4): 1.0753661
• Log P: 1.5204191
• 摩尔折射率: 110.1485 cm^3
• 极化性: 37.46218 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -1.9
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5