4-{4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 378125
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1CCC(c2n(c(nn2)CO)C)CC1
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)C(=O)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C18H20N6O3/c1-23-14(10-25)19-21-16(23)11-6-8-24(9-7-11)18(27)15-12-4-2-3-5-13(12)17(26)22-20-15/h2-5,11,25H,6-10H2,1H3,(H,22,26)
• InChIKey: WGFDIJAIRQWARQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-{4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-2H-phthalazin-1-one
• 别名: 4-({4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)phthalazin-1(2H)-one

理论计算性质

Provided by Chembridge

• Log P: -1.0
• LOG S: -2.34
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 2

JChem

• 摩尔折射率: 99.8543 cm^3
• 极化性: 36.34821 Å^3
• 极化表面积: 112.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.809121
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.72166836
• LogD (pH = 7.4): -0.72177476
• Log P: -0.72162426