N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 416272
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cc1ccc(cc1)c1[nH]nc(c1)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C18H21N5O/c1-13-4-6-15(7-5-13)16-10-17(21-20-16)18(24)22(2)9-8-14-11-19-23(3)12-14/h4-7,10-12H,8-9H2,1-3H3,(H,20,21)
• InChIKey: XQFXJCMNCFRPBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-methyl-5-(4-methylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: N-methyl-5-(4-methylphenyl)-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.074829
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4827998
• LogD (pH = 7.4): 2.4820187
• Log P: 2.482915
• 摩尔折射率: 106.5711 cm^3
• 极化性: 36.371204 Å^3
• 极化表面积: 66.81 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: 0.84
• LOG S: -2.28
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5