5-{2-[2-(4-chloro-1-methyl-1H-indazol-3-yl)-1H-imidazol-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 428351
• 分子式: C17H15ClN6O2
• 平均质量: 370.793
• 单一同位素质量: 370.09450143
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)c1n(ccn1)CCc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CCn1ccnc1c1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C17H15ClN6O2/c1-23-12-4-2-3-11(18)13(12)14(22-23)15-19-6-8-24(15)7-5-10-9-20-17(26)21-16(10)25/h2-4,6,8-9H,5,7H2,1H3,(H2,20,21,25,26)
• InChIKey: QRFHDUYZTKGUJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(4-chloro-1-methyl-1H-indazol-3-yl)-1H-imidazol-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[2-(4-chloro-1-methylindazol-3-yl)imidazol-1-yl]ethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[2-(4-chloro-1-methyl-1H-indazol-3-yl)-1H-imidazol-1-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.778884
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.522353
• LogD (pH = 7.4): 1.6035995
• Log P: 1.6065817
• 摩尔折射率: 117.2698 cm^3
• 极化性: 37.81205 Å^3
• 极化表面积: 93.84 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: 4
• 质子供体: 2
• Log P: 1.39
• LOG S: -3.09
• 极化表面积: 101.36 Å^2
• 可自由旋转的化学键: 4