4-[1-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 816444
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: n1c(C(c2n[nH]c(=O)c3c2cccc3)C)[nH]nc1C1CC1
• Canonical SMILES: CC(c1n[nH]c(=O)c2c1cccc2)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C15H15N5O/c1-8(13-16-14(19-18-13)9-6-7-9)12-10-4-2-3-5-11(10)15(21)20-17-12/h2-5,8-9H,6-7H2,1H3,(H,20,21)(H,16,18,19)
• InChIKey: SPBCEXZQAVEXRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-[1-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)ethyl]-2H-phthalazin-1-one
• 别名: 4-[1-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 6.4440784
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.458907
• LogD (pH = 7.4): 1.6010813
• Log P: 2.5043557
• 摩尔折射率: 79.655 cm^3
• 极化性: 28.92518 Å^3
• 极化表面积: 83.03 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: 2
• Log P: 0.48
• LOG S: -1.66
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 3