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

• ChemBase编号: 632009
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCC1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H24N6O2/c1-23-17(25)8-14(11-20-23)24-6-4-12(5-7-24)10-19-18(26)16-9-15(21-22-16)13-2-3-13/h8-9,11-13H,2-7,10H2,1H3,(H,19,26)(H,21,22)
• InChIKey: PCWQBXRZFICSBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.71674
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.08235728
• LogD (pH = 7.4): 0.08043823
• Log P: 0.08247751
• 摩尔折射率: 100.4215 cm^3
• 极化性: 36.376236 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: 1.34
• LOG S: -2.95
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5