3-(3,4-dimethylphenyl)-N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}propanamide

• ChemBase编号: 419001
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n1(ncc(c1)CN(C(=O)CCc1cc(c(cc1)C)C)C)C(C)C
• Canonical SMILES: CN(C(=O)CCc1ccc(c(c1)C)C)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C19H27N3O/c1-14(2)22-13-18(11-20-22)12-21(5)19(23)9-8-17-7-6-15(3)16(4)10-17/h6-7,10-11,13-14H,8-9,12H2,1-5H3
• InChIKey: BPSNOSHESXGIGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethylphenyl)-N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-(3,4-dimethylphenyl)-N-[(1-isopropylpyrazol-4-yl)methyl]-N-methylpropanamide
• 别名: 3-(3,4-dimethylphenyl)-N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6484609
• LogD (pH = 7.4): 3.6485302
• Log P: 3.6485312
• 摩尔折射率: 106.348 cm^3
• 极化性: 36.11992 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -5.06
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5