N-[1-(3-methoxyphenyl)ethyl]-N-methyl-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 829026
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(C(=O)N(C(c2cc(OC)ccc2)C)C)n[nH]c(c1)Cn1c(ncc1)C(C)C
• Canonical SMILES: COc1cccc(c1)C(N(C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C)C)C
• InChI: InChI=1S/C21H27N5O2/c1-14(2)20-22-9-10-26(20)13-17-12-19(24-23-17)21(27)25(4)15(3)16-7-6-8-18(11-16)28-5/h6-12,14-15H,13H2,1-5H3,(H,23,24)
• InChIKey: JQFPBUQMEVRRRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methoxyphenyl)ethyl]-N-methyl-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2-isopropylimidazol-1-yl)methyl]-N-[1-(3-methoxyphenyl)ethyl]-N-methyl-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-N-[1-(3-methoxyphenyl)ethyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.502806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0992343
• LogD (pH = 7.4): 2.912445
• Log P: 3.0609167
• 摩尔折射率: 109.7235 cm^3
• 极化性: 41.229847 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.73
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5