3-(2-methoxyphenyl)-N-{1-[({[4-(1H-pyrazol-1-yl)phenyl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}propanamide

• ChemBase编号: 823984
• 分子式: C25H26N6O3
• 平均质量: 458.51234
• 单一同位素质量: 458.20663872
• SMILES: n1(ncc(c1)NC(=O)CCc1c(OC)cccc1)CC(=O)NCc1ccc(n2nccc2)cc1
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1cnn(c1)CC(=O)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C25H26N6O3/c1-34-23-6-3-2-5-20(23)9-12-24(32)29-21-16-28-30(17-21)18-25(33)26-15-19-7-10-22(11-8-19)31-14-4-13-27-31/h2-8,10-11,13-14,16-17H,9,12,15,18H2,1H3,(H,26,33)(H,29,32)
• InChIKey: IXNYDDGQVYJWKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-N-{1-[({[4-(1H-pyrazol-1-yl)phenyl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}propanamide
• IUPAC传统名: 3-(2-methoxyphenyl)-N-{1-[({[4-(pyrazol-1-yl)phenyl]methyl}carbamoyl)methyl]pyrazol-4-yl}propanamide
• 别名: 3-(2-methoxyphenyl)-N-[1-(2-oxo-2-{[4-(1H-pyrazol-1-yl)benzyl]amino}ethyl)-1H-pyrazol-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 11.824543
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4649873
• LogD (pH = 7.4): 2.4650455
• Log P: 2.465062
• 摩尔折射率: 141.3883 cm^3
• 极化性: 49.371067 Å^3
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.74
• LOG S: -6.31
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 9