4-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carbonyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 691379
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: O=C(c1n[nH]c(=O)c2c1cccc2)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C19H21N5O3/c1-23-11-8-20-17(23)16(25)12-6-9-24(10-7-12)19(27)15-13-4-2-3-5-14(13)18(26)22-21-15/h2-5,8,11-12,16,25H,6-7,9-10H2,1H3,(H,22,26)
• InChIKey: KJRVEMNLIUBHHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.808287
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.034392808
• LogD (pH = 7.4): 0.3203207
• Log P: 0.3285
• 摩尔折射率: 99.4855 cm^3
• 极化性: 37.190865 Å^3
• 极化表面积: 99.82 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: 5
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.89
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3