1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 837218
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C1(C(=O)N2CC(c3c(c4ccc(cc4)C)cn[nH]3)CCC2)(CC1)C(=O)N
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C20H24N4O2/c1-13-4-6-14(7-5-13)16-11-22-23-17(16)15-3-2-10-24(12-15)19(26)20(8-9-20)18(21)25/h4-7,11,15H,2-3,8-10,12H2,1H3,(H2,21,25)(H,22,23)
• InChIKey: BOZZRYDTEJSHOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.392053
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7571821
• LogD (pH = 7.4): 1.7572474
• Log P: 1.7572484
• 摩尔折射率: 100.205 cm^3
• 极化性: 39.219494 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: 1.34
• LOG S: -2.91
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 4