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

• ChemBase编号: 513111
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1CCC(c2n(c(nn2)CN(C)C)C)CC1
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1n[nH]c(=O)c2c1cccc2)C
• InChI: InChI=1S/C20H25N7O2/c1-25(2)12-16-21-23-18(26(16)3)13-8-10-27(11-9-13)20(29)17-14-6-4-5-7-15(14)19(28)24-22-17/h4-7,13H,8-12H2,1-3H3,(H,24,28)
• InChIKey: SOWIHDKJKXFMNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.809617
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0517714
• LogD (pH = 7.4): -0.064365886
• Log P: -0.012877729
• 摩尔折射率: 111.5811 cm^3
• 极化性: 40.885506 Å^3
• 极化表面积: 95.72 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: 6
• 质子供体: 1
• Log P: -0.22
• LOG S: -3.21
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 4