N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 612542
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCC1(Cn2nc(cc2C)C)CC1
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H24N4O2/c1-11-7-12(2)20-17(24)15(11)16(23)19-9-18(5-6-18)10-22-14(4)8-13(3)21-22/h7-8H,5-6,9-10H2,1-4H3,(H,19,23)(H,20,24)
• InChIKey: XXUREGKKOJEVKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.034916
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5916691
• LogD (pH = 7.4): 0.59456646
• Log P: 0.59469384
• 摩尔折射率: 105.4957 cm^3
• 极化性: 35.08742 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.43
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5