N-[(1-cyclohexylpiperidin-3-yl)methyl]-1-methyl-6-oxo-N-(pyridin-3-ylmethyl)-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 350954
• 分子式: C24H33N5O2
• 平均质量: 423.55112
• 单一同位素质量: 423.26342532
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C24H33N5O2/c1-27-23(30)12-11-22(26-27)24(31)29(16-19-7-5-13-25-15-19)18-20-8-6-14-28(17-20)21-9-3-2-4-10-21/h5,7,11-13,15,20-21H,2-4,6,8-10,14,16-18H2,1H3
• InChIKey: ANCARXUSRLZTFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-1-methyl-6-oxo-N-(pyridin-3-ylmethyl)-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-1-methyl-6-oxo-N-(pyridin-3-ylmethyl)pyridazine-3-carboxamide
• 别名: N-[(1-cyclohexyl-3-piperidinyl)methyl]-1-methyl-6-oxo-N-(3-pyridinylmethyl)-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• LogD (pH = 5.5): -1.1673207
• LogD (pH = 7.4): -0.23342375
• Log P: 2.361817
• 摩尔折射率: 122.3848 cm^3
• 极化性: 46.660183 Å^3
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0

Provided by Chembridge

• Log P: 1.09
• LOG S: -4.16
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0