4-chloro-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 357083
• 分子式: C17H18ClN5O
• 平均质量: 343.81072
• 单一同位素质量: 343.1199879
• SMILES: c1(c(c(n[nH]1)C)Cl)C(=O)NC(CCn1cncc1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1Cl)C)NC(c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C17H18ClN5O/c1-12-15(18)16(22-21-12)17(24)20-14(13-5-3-2-4-6-13)7-9-23-10-8-19-11-23/h2-6,8,10-11,14H,7,9H2,1H3,(H,20,24)(H,21,22)
• InChIKey: HASJCVSQVOLIOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-[3-(imidazol-1-yl)-1-phenylpropyl]-5-methyl-2H-pyrazole-3-carboxamide
• 别名: 4-chloro-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.3687935
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2248513
• LogD (pH = 7.4): 1.6453534
• Log P: 1.5856445
• 摩尔折射率: 94.083 cm^3
• 极化性: 35.20107 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 1.58
• LOG S: -3.06
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6