7-({cyclopropyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-4-methyl-2H-chromen-2-one

• ChemBase编号: 735308
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(c(n(nc1C)C)C)CN(C1CC1)Cc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)CN(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H25N3O2/c1-13-9-21(25)26-20-10-16(5-8-18(13)20)11-24(17-6-7-17)12-19-14(2)22-23(4)15(19)3/h5,8-10,17H,6-7,11-12H2,1-4H3
• InChIKey: BHFUSLWSYIXYKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({cyclopropyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-4-methyl-2H-chromen-2-one
• IUPAC传统名: 7-({cyclopropyl[(trimethylpyrazol-4-yl)methyl]amino}methyl)-4-methylchromen-2-one
• 别名: 7-({cyclopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-4-methyl-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.727753
• LogD (pH = 7.4): 2.4509387
• Log P: 2.9729803
• 摩尔折射率: 114.8417 cm^3
• 极化性: 39.223827 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.56
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 5