7-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methoxy]-6-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase编号: 757594
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCc1nc(n[nH]1)C1CC1)CCC3
• Canonical SMILES: O=c1oc2c(C)c(OCc3[nH]nc(n3)C3CC3)ccc2c2c1CCC2
• InChI: InChI=1S/C19H19N3O3/c1-10-15(24-9-16-20-18(22-21-16)11-5-6-11)8-7-13-12-3-2-4-14(12)19(23)25-17(10)13/h7-8,11H,2-6,9H2,1H3,(H,20,21,22)
• InChIKey: YGKORAFWVFSOTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methoxy]-6-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC传统名: 7-[(5-cyclopropyl-2H-1,2,4-triazol-3-yl)methoxy]-6-methyl-1H,2H,3H-cyclopenta[c]chromen-4-one
• 别名: 7-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methoxy]-6-methyl-2,3-dihydrocyclopenta[c]chromen-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.789111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.385
• LogD (pH = 7.4): 3.3683596
• Log P: 3.385238
• 摩尔折射率: 93.3156 cm^3
• 极化性: 35.029778 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.61
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 4