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

• ChemBase编号: 319177
• 分子式: C20H21FN6O2
• 平均质量: 396.4181432
• 单一同位素质量: 396.17100216
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H21FN6O2/c1-26-18(28)8-16(10-24-26)27-6-5-13(12-27)9-22-20(29)17-11-23-25-19(17)14-3-2-4-15(21)7-14/h2-4,7-8,10-11,13H,5-6,9,12H2,1H3,(H,22,29)(H,23,25)
• InChIKey: QCYOXGIVYQGNNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.694397
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.024024
• LogD (pH = 7.4): 1.0218924
• Log P: 1.0240756
• 摩尔折射率: 108.8341 cm^3
• 极化性: 40.402756 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: 1.53
• LOG S: -3.4
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5