N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 722381
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H21N7O2/c1-25-18(27)8-15(11-22-25)26-7-4-13(12-26)10-21-19(28)17-9-16(23-24-17)14-2-5-20-6-3-14/h2-3,5-6,8-9,11,13H,4,7,10,12H2,1H3,(H,21,28)(H,23,24)
• InChIKey: QGRDPYBRUKQSBZ-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-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-3-(4-pyridinyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.339346
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4252688
• LogD (pH = 7.4): -0.4212545
• Log P: -0.41629755
• 摩尔折射率: 106.3383 cm^3
• 极化性: 39.83012 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: -1.58
• LOG S: -1.93
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 5