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

• ChemBase编号: 394826
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)Cn1c(=O)cc(cn1)N(C)C
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H26N6O2/c1-13-7-14(2)24(21-13)12-18(5-6-18)11-19-16(25)10-23-17(26)8-15(9-20-23)22(3)4/h7-9H,5-6,10-12H2,1-4H3,(H,19,25)
• InChIKey: LQSHSMHFJLHFTI-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)-2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.192155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37755844
• LogD (pH = 7.4): -0.37457362
• Log P: -0.3745354
• 摩尔折射率: 111.9114 cm^3
• 极化性: 37.220165 Å^3
• 极化表面积: 82.83 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: 4
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.61
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 7