6-(3-chlorophenyl)-2-(4-fluoropiperidine-1-carbonyl)-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 469670
• 分子式: C21H20ClFN4O2
• 平均质量: 414.8605032
• 单一同位素质量: 414.1258818
• SMILES: c1(nc2n(cc(n(c2=O)CC=C)c2cc(Cl)ccc2)c1)C(=O)N1CCC(CC1)F
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N1CCC(CC1)F)c1cccc(c1)Cl
• InChI: InChI=1S/C21H20ClFN4O2/c1-2-8-27-18(14-4-3-5-15(22)11-14)13-26-12-17(24-19(26)21(27)29)20(28)25-9-6-16(23)7-10-25/h2-5,11-13,16H,1,6-10H2
• InChIKey: YMSDQQXQFGNEJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-2-(4-fluoropiperidine-1-carbonyl)-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(3-chlorophenyl)-2-(4-fluoropiperidine-1-carbonyl)-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazin-8-one
• 别名: 7-allyl-6-(3-chlorophenyl)-2-[(4-fluoropiperidin-1-yl)carbonyl]imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4669223
• LogD (pH = 7.4): 2.4669223
• Log P: 2.4669223
• 摩尔折射率: 109.8497 cm^3
• 极化性: 40.669743 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -4.17
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 4