N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 331394
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1=C(C(=O)NC2CC(=O)N(C2)CC2CCCCC2)CCC(=O)N1C
• Canonical SMILES: O=C1CC(CN1CC1CCCCC1)NC(=O)C1=NN(C(=O)CC1)C
• InChI: InChI=1S/C17H26N4O3/c1-20-15(22)8-7-14(19-20)17(24)18-13-9-16(23)21(11-13)10-12-5-3-2-4-6-12/h12-13H,2-11H2,1H3,(H,18,24)
• InChIKey: AKACLUMILYVHRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]-1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.672599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53563493
• LogD (pH = 7.4): 0.5356348
• Log P: 0.53563505
• 摩尔折射率: 88.6237 cm^3
• 极化性: 34.26613 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.5
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 4