3-[({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}carbamoyl)amino]-N-(propan-2-yl)benzamide

• ChemBase编号: 828200
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1[nH]c(cc1CNC(=O)Nc1cc(C(=O)NC(C)C)ccc1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)Nc1cccc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C17H23N5O3/c1-11(2)19-16(23)12-5-4-6-13(7-12)20-17(24)18-9-14-8-15(10-25-3)22-21-14/h4-8,11H,9-10H2,1-3H3,(H,19,23)(H,21,22)(H2,18,20,24)
• InChIKey: HWWKOXBSIWOHJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}carbamoyl)amino]-N-(propan-2-yl)benzamide
• IUPAC传统名: N-isopropyl-3-[({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}carbamoyl)amino]benzamide
• 别名: N-isopropyl-3-{[({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}amino)carbonyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 11.761152
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.8546543
• LogD (pH = 7.4): 0.854674
• Log P: 0.85469294
• 摩尔折射率: 96.8593 cm^3
• 极化性: 35.510715 Å^3
• 极化表面积: 108.14 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: 4
• 质子供体: 4
• Log P: 0.59
• LOG S: -2.22
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 7