N-[(1-phenylcyclopentyl)methyl]pyridazine-4-carboxamide

• ChemBase编号: 662958
• 分子式: C17H19N3O
• 平均质量: 281.35226
• 单一同位素质量: 281.15281224
• SMILES: C(=O)(c1cnncc1)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: O=C(c1ccnnc1)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C17H19N3O/c21-16(14-8-11-19-20-12-14)18-13-17(9-4-5-10-17)15-6-2-1-3-7-15/h1-3,6-8,11-12H,4-5,9-10,13H2,(H,18,21)
• InChIKey: DSYPPBLKJLYGQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-phenylcyclopentyl)methyl]pyridazine-4-carboxamide
• IUPAC传统名: N-[(1-phenylcyclopentyl)methyl]pyridazine-4-carboxamide
• 别名: N-[(1-phenylcyclopentyl)methyl]pyridazine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.068453
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.031632
• LogD (pH = 7.4): 2.0316384
• Log P: 2.0316393
• 摩尔折射率: 83.3766 cm^3
• 极化性: 31.291222 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.93
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4