4-(4-acetamido-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 376822
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: n1(ncc(c1)NC(=O)C)c1ccc(C(=O)N(Cc2ccncc2)CC2OCCC2)cc1
• Canonical SMILES: CC(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C23H25N5O3/c1-17(29)26-20-13-25-28(15-20)21-6-4-19(5-7-21)23(30)27(16-22-3-2-12-31-22)14-18-8-10-24-11-9-18/h4-11,13,15,22H,2-3,12,14,16H2,1H3,(H,26,29)
• InChIKey: YDEMIGSKZYQPHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-acetamido-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: 4-(4-acetamidopyrazol-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide
• 别名: 4-[4-(acetylamino)-1H-pyrazol-1-yl]-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.886101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4105475
• LogD (pH = 7.4): 1.5185237
• Log P: 1.5201569
• 摩尔折射率: 118.8649 cm^3
• 极化性: 44.827953 Å^3

Provided by Chembridge

• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -5.08