N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 585823
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: c1(nn(c(c1)C)CCNC(=O)C1Cc2c(OC1)cccc2)C(F)(F)F
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O2/c1-11-8-15(17(18,19)20)22-23(11)7-6-21-16(24)13-9-12-4-2-3-5-14(12)25-10-13/h2-5,8,13H,6-7,9-10H2,1H3,(H,21,24)
• InChIKey: KBUCNQNTNGCIKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.729717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7882547
• LogD (pH = 7.4): 2.788258
• Log P: 2.7882583
• 摩尔折射率: 96.9804 cm^3
• 极化性: 31.85582 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.01
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5