5-[4-({[1-(3,5-dimethyl-1H-pyrazol-4-yl)propan-2-yl]amino}methyl)piperidin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 497983
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(Cc2c([nH]nc2C)C)C)CC1)C
• Canonical SMILES: CC(Cc1c(C)n[nH]c1C)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H30N6O/c1-13(9-18-14(2)22-23-15(18)3)20-11-16-5-7-25(8-6-16)17-10-19(26)24(4)21-12-17/h10,12-13,16,20H,5-9,11H2,1-4H3,(H,22,23)
• InChIKey: PEIOBYVJLVNWJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-({[1-(3,5-dimethyl-1H-pyrazol-4-yl)propan-2-yl]amino}methyl)piperidin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-({[1-(3,5-dimethyl-1H-pyrazol-4-yl)propan-2-yl]amino}methyl)piperidin-1-yl]-2-methylpyridazin-3-one
• 别名: 5-[4-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-methylethyl]amino}methyl)piperidin-1-yl]-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 16.25144
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.463486
• LogD (pH = 7.4): -2.057307
• Log P: 0.7715102
• 摩尔折射率: 106.7412 cm^3
• 极化性: 39.266705 Å^3
• 极化表面积: 76.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.38
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6