2-(1H-indazol-3-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 513601
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1c(N2CC(CNC(=O)Cc3n[nH]c4c3cccc4)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(Cc1n[nH]c2c1cccc2)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H22N6O2/c1-24-19(27)8-14(11-21-24)25-7-6-13(12-25)10-20-18(26)9-17-15-4-2-3-5-16(15)22-23-17/h2-5,8,11,13H,6-7,9-10,12H2,1H3,(H,20,26)(H,22,23)
• InChIKey: UPVVWDUOUUOXBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indazol-3-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(1H-indazol-3-yl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-(1H-indazol-3-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.712303
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.23318267
• LogD (pH = 7.4): 0.2331709
• Log P: 0.23319164
• 摩尔折射率: 103.8606 cm^3
• 极化性: 39.31915 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.25
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5