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

• ChemBase编号: 649132
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C1(C(=O)N2CCC(c3c(c4cc(OC)ccc4)cn[nH]3)CC2)(CC1)C(=O)N
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C20H24N4O3/c1-27-15-4-2-3-14(11-15)16-12-22-23-17(16)13-5-9-24(10-6-13)19(26)20(7-8-20)18(21)25/h2-4,11-13H,5-10H2,1H3,(H2,21,25)(H,22,23)
• InChIKey: SJIJXORWWRHXFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.054464
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0445331
• LogD (pH = 7.4): 1.0445981
• Log P: 1.0445989
• 摩尔折射率: 101.7258 cm^3
• 极化性: 39.975952 Å^3
• 极化表面积: 101.31 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: 0.63
• LOG S: -2.42
• 极化表面积: 101.31 Å^2
• 可自由旋转的化学键: 5