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

• ChemBase编号: 480542
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(n(ncc1)C1CCN(CC(=O)N)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C18H24N6O3/c1-27-15-5-3-2-4-14(15)21-18(26)22-17-6-9-20-24(17)13-7-10-23(11-8-13)12-16(19)25/h2-6,9,13H,7-8,10-12H2,1H3,(H2,19,25)(H2,21,22,26)
• InChIKey: WPJWRURFZALOKD-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]acetamide
• IUPAC传统名: 2-[4-(5-{[(2-methoxyphenyl)carbamoyl]amino}pyrazol-1-yl)piperidin-1-yl]acetamide
• 别名: 2-{4-[5-({[(2-methoxyphenyl)amino]carbonyl}amino)-1H-pyrazol-1-yl]piperidin-1-yl}acetamide

理论计算性质

JChem

• 极化表面积: 114.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.721334
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4875073
• LogD (pH = 7.4): -0.021639057
• Log P: 0.17598179
• 摩尔折射率: 114.0306 cm^3
• 极化性: 38.273056 Å^3

Provided by Chembridge

• 极化表面积: 114.51 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3
• Log P: 0.83
• LOG S: -2.62