4-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-1H-pyrrole-2-carboxamide

• ChemBase编号: 566188
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)c2[nH]cc(c2)C)CC1)C
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H23N5O2/c1-12-7-15(18-9-12)17(24)19-10-13-3-5-22(6-4-13)14-8-16(23)21(2)20-11-14/h7-9,11,13,18H,3-6,10H2,1-2H3,(H,19,24)
• InChIKey: GUPBOFFWMRBQMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-1H-pyrrole-2-carboxamide
• 别名: 4-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.739019
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.46043095
• LogD (pH = 7.4): 0.4604326
• Log P: 0.46043262
• 摩尔折射率: 94.5434 cm^3
• 极化性: 34.296154 Å^3
• 极化表面积: 80.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.17
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 4