N,N-dimethyl-4-[3-(1-methyl-1H-pyrazol-3-yl)phenyl]benzamide

• ChemBase编号: 366409
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: n1c(ccn1C)c1cc(c2ccc(C(=O)N(C)C)cc2)ccc1
• Canonical SMILES: Cn1ccc(n1)c1cccc(c1)c1ccc(cc1)C(=O)N(C)C
• InChI: InChI=1S/C19H19N3O/c1-21(2)19(23)15-9-7-14(8-10-15)16-5-4-6-17(13-16)18-11-12-22(3)20-18/h4-13H,1-3H3
• InChIKey: BPCCZTLCKBFHPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[3-(1-methyl-1H-pyrazol-3-yl)phenyl]benzamide
• IUPAC传统名: N,N-dimethyl-4-[3-(1-methylpyrazol-3-yl)phenyl]benzamide
• 别名: N,N-dimethyl-3'-(1-methyl-1H-pyrazol-3-yl)-4-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3792758
• LogD (pH = 7.4): 3.3793979
• Log P: 3.3793993
• 摩尔折射率: 103.7336 cm^3
• 极化性: 37.40614 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.74
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3