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

• ChemBase编号: 440787
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(C(=O)N(Cc2cc(n[nH]2)c2ccccc2)C)cn(nc1)C(C)C
• Canonical SMILES: CN(C(=O)c1cnn(c1)C(C)C)Cc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-13(2)23-11-15(10-19-23)18(24)22(3)12-16-9-17(21-20-16)14-7-5-4-6-8-14/h4-11,13H,12H2,1-3H3,(H,20,21)
• InChIKey: XNYGVRWDGSDQSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.114546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4540737
• LogD (pH = 7.4): 2.4542134
• Log P: 2.4542153
• 摩尔折射率: 105.9423 cm^3
• 极化性: 36.45114 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: 1.47
• LOG S: -2.81
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5