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

• ChemBase编号: 530361
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c1c(N2CC(CNC(=O)c3cc(n4cnnc4)ccc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H21N7O2/c1-24-18(27)8-17(10-23-24)25-6-5-14(11-25)9-20-19(28)15-3-2-4-16(7-15)26-12-21-22-13-26/h2-4,7-8,10,12-14H,5-6,9,11H2,1H3,(H,20,28)
• InChIKey: SNZXIEWFQWKPCI-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}-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.2264805
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.65331
• LogD (pH = 7.4): -0.6531748
• Log P: -0.6531731
• 摩尔折射率: 118.3307 cm^3
• 极化性: 39.18213 Å^3
• 极化表面积: 95.72 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: 1
• Log P: -0.56
• LOG S: -2.8
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 5