2-[4-(5-{[(2-methoxyphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidin-1-yl]-2-oxoacetamide

• ChemBase编号: 411502
• 分子式: C18H22N6O4
• 平均质量: 386.40508
• 单一同位素质量: 386.17025321
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(=O)N)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)C(=O)N
• InChI: InChI=1S/C18H22N6O4/c1-28-14-5-3-2-4-13(14)21-18(27)22-15-6-9-20-24(15)12-7-10-23(11-8-12)17(26)16(19)25/h2-6,9,12H,7-8,10-11H2,1H3,(H2,19,25)(H2,21,22,27)
• InChIKey: KIWCGXBXOPGEQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-{[(2-methoxyphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidin-1-yl]-2-oxoacetamide
• IUPAC传统名: 2-[4-(5-{[(2-methoxyphenyl)carbamoyl]amino}pyrazol-1-yl)piperidin-1-yl]-2-oxoacetamide
• 别名: 2-{4-[5-({[(2-methoxyphenyl)amino]carbonyl}amino)-1H-pyrazol-1-yl]piperidin-1-yl}-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 10.720626
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.11557555
• LogD (pH = 7.4): -0.11571045
• Log P: -0.11551304
• 摩尔折射率: 114.0121 cm^3
• 极化性: 38.093834 Å^3
• 极化表面积: 131.58 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: 5
• 质子供体: 3
• Log P: -0.08
• LOG S: -3.26
• 极化表面积: 131.58 Å^2
• 可自由旋转的化学键: 5