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

• ChemBase编号: 737093
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C(C)C)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CC(N(C(=O)c1c[nH]nc1c1ccccc1)Cc1nccn1C)C
• InChI: InChI=1S/C18H21N5O/c1-13(2)23(12-16-19-9-10-22(16)3)18(24)15-11-20-21-17(15)14-7-5-4-6-8-14/h4-11,13H,12H2,1-3H3,(H,20,21)
• InChIKey: POZXZHFDANEAQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.75073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7362583
• LogD (pH = 7.4): 2.2668836
• Log P: 2.2847266
• 摩尔折射率: 94.3399 cm^3
• 极化性: 36.461067 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: 2.31
• LOG S: -3.53
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5