N-cyclopropyl-6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyridazin-3-amine

• ChemBase编号: 412672
• 分子式: C17H19N3O
• 平均质量: 281.35226
• 单一同位素质量: 281.15281224
• SMILES: n1nc(CC2Cc3c(OC2)cccc3)ccc1NC1CC1
• Canonical SMILES: c1ccc2c(c1)CC(CO2)Cc1ccc(nn1)NC1CC1
• InChI: InChI=1S/C17H19N3O/c1-2-4-16-13(3-1)9-12(11-21-16)10-15-7-8-17(20-19-15)18-14-5-6-14/h1-4,7-8,12,14H,5-6,9-11H2,(H,18,20)
• InChIKey: PVKUCIGCCOFRTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyridazin-3-amine
• IUPAC传统名: N-cyclopropyl-6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)pyridazin-3-amine
• 别名: N-cyclopropyl-6-(3,4-dihydro-2H-chromen-3-ylmethyl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 18.96578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4294815
• LogD (pH = 7.4): 2.4523513
• Log P: 2.452651
• 摩尔折射率: 84.6005 cm^3
• 极化性: 31.231728 Å^3
• 极化表面积: 47.04 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: 2.63
• LOG S: -3.5
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 4