N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-5-(thiophen-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 346804
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: c1(c(c2sccc2)[nH]nc1)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1cn[nH]c1c1cccs1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H20N6O2S/c1-23-16(25)7-13(9-21-23)24-5-4-12(11-24)8-19-18(26)14-10-20-22-17(14)15-3-2-6-27-15/h2-3,6-7,9-10,12H,4-5,8,11H2,1H3,(H,19,26)(H,20,22)
• InChIKey: WPPXYWUFRGUXCW-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}-5-(thiophen-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(thiophen-2-yl)-2H-pyrazole-4-carboxamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-5-(2-thienyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 7.721538
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19012602
• LogD (pH = 7.4): 0.028345013
• Log P: 0.19267258
• 摩尔折射率: 105.7571 cm^3
• 极化性: 39.40487 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: 1.25
• LOG S: -3.08
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5