N-(1-benzylpyrrolidin-3-yl)-3-[1-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 714723
• 分子式: C25H33N5O3
• 平均质量: 451.56122
• 单一同位素质量: 451.25833994
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CCC(CC1)CCC(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C25H33N5O3/c1-28-24(32)10-8-22(27-28)25(33)30-15-11-19(12-16-30)7-9-23(31)26-21-13-14-29(18-21)17-20-5-3-2-4-6-20/h2-6,8,10,19,21H,7,9,11-18H2,1H3,(H,26,31)
• InChIKey: CCTJGCBVPFEHFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpyrrolidin-3-yl)-3-[1-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(1-benzylpyrrolidin-3-yl)-3-[1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(1-benzyl-3-pyrrolidinyl)-3-{1-[(1-methyl-6-oxo-1,6-dihydro-3-pyridazinyl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.65751
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3605682
• LogD (pH = 7.4): 0.41205847
• Log P: 1.3411158
• 摩尔折射率: 128.2198 cm^3
• 极化性: 48.77539 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -5.41
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 7