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

• ChemBase编号: 691812
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1n[nH]c(=O)c2c1cccc2)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C18H19N5O2/c1-22-11-8-19-16(22)12-6-9-23(10-7-12)18(25)15-13-4-2-3-5-14(13)17(24)21-20-15/h2-5,8,11-12H,6-7,9-10H2,1H3,(H,21,24)
• InChIKey: RILHXPOWMCJWPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.80961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23711869
• LogD (pH = 7.4): 0.9002274
• Log P: 0.9330107
• 摩尔折射率: 93.4952 cm^3
• 极化性: 34.707348 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -2.99
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2