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

• ChemBase编号: 331216
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: c1(n(ncc1)C1CCN(CC(=O)OC)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COC(=O)CN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C19H25N5O4/c1-27-16-6-4-3-5-15(16)21-19(26)22-17-7-10-20-24(17)14-8-11-23(12-9-14)13-18(25)28-2/h3-7,10,14H,8-9,11-13H2,1-2H3,(H2,21,22,26)
• InChIKey: OJDMZSCERVOWLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.721245
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.09143258
• LogD (pH = 7.4): 1.077471
• Log P: 1.1288185
• 摩尔折射率: 116.9775 cm^3
• 极化性: 39.677773 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.94
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 7