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

• ChemBase编号: 626177
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(C(=O)OC)cc1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C25H29N5O3/c1-18-5-3-4-6-22(18)27-25(32)28-23-11-14-26-30(23)21-12-15-29(16-13-21)17-19-7-9-20(10-8-19)24(31)33-2/h3-11,14,21H,12-13,15-17H2,1-2H3,(H2,27,28,32)
• InChIKey: QOOBHZAYBGXOLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.707604
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2221597
• LogD (pH = 7.4): 2.995598
• Log P: 3.9039838
• 摩尔折射率: 141.3397 cm^3
• 极化性: 48.43765 Å^3
• 极化表面积: 88.49 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: 3.36
• LOG S: -6.62
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6