1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 744523
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C1(C(=O)N2CCC(c3c(cn[nH]3)c3ccccc3)CC2)(CC1)C(=O)N
• Canonical SMILES: O=C(C1(CC1)C(=O)N)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C19H22N4O2/c20-17(24)19(8-9-19)18(25)23-10-6-14(7-11-23)16-15(12-21-22-16)13-4-2-1-3-5-13/h1-5,12,14H,6-11H2,(H2,20,24)(H,21,22)
• InChIKey: AYFJKVVLHPIVJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[4-(4-phenyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.279018
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2022038
• LogD (pH = 7.4): 1.2022693
• Log P: 1.2022703
• 摩尔折射率: 95.2626 cm^3
• 极化性: 37.4561 Å^3
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.4
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 4