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

• ChemBase编号: 716969
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c1c(N2CC(CNC(=O)c3c(c4nc[nH]n4)cccc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(c1ccccc1c1n[nH]cn1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H21N7O2/c1-25-17(27)8-14(10-23-25)26-7-6-13(11-26)9-20-19(28)16-5-3-2-4-15(16)18-21-12-22-24-18/h2-5,8,10,12-13H,6-7,9,11H2,1H3,(H,20,28)(H,21,22,24)
• InChIKey: SRPGIJNPRWRFKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.829912
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6690932
• LogD (pH = 7.4): 0.65378547
• Log P: 0.6693335
• 摩尔折射率: 118.4387 cm^3
• 极化性: 39.18192 Å^3
• 极化表面积: 106.58 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: 5
• 质子供体: 2
• Log P: -0.73
• LOG S: -2.65
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 5