N-(1-cycloheptylpiperidin-3-yl)-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 599787
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1=C(C(=O)NC2CN(C3CCCCCC3)CCC2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C18H30N4O2/c1-21-17(23)11-10-16(20-21)18(24)19-14-7-6-12-22(13-14)15-8-4-2-3-5-9-15/h14-15H,2-13H2,1H3,(H,19,24)
• InChIKey: XLEYZYOFODWSPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.343862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4547157
• LogD (pH = 7.4): -0.102004535
• Log P: 1.9057523
• 摩尔折射率: 93.6234 cm^3
• 极化性: 36.375965 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.04
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3