N-{2-methyl-3-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]phenyl}furan-2-carboxamide

• ChemBase编号: 626651
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: C(=O)(c1c(c(NC(=O)c2occc2)ccc1)C)N1CCC(Cn2nccc2)CC1
• Canonical SMILES: O=C(c1ccco1)Nc1cccc(c1C)C(=O)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C22H24N4O3/c1-16-18(5-2-6-19(16)24-21(27)20-7-3-14-29-20)22(28)25-12-8-17(9-13-25)15-26-11-4-10-23-26/h2-7,10-11,14,17H,8-9,12-13,15H2,1H3,(H,24,27)
• InChIKey: VTNJRLRGVBVVNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-3-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]phenyl}furan-2-carboxamide
• IUPAC传统名: N-{2-methyl-3-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]phenyl}furan-2-carboxamide
• 别名: N-(2-methyl-3-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]carbonyl}phenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 10.995381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6349974
• LogD (pH = 7.4): 2.635028
• Log P: 2.6351345
• 摩尔折射率: 123.1378 cm^3
• 极化性: 41.068584 Å^3
• 极化表面积: 80.37 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: 1
• Log P: 1.35
• LOG S: -3.22
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 5