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

• ChemBase编号: 717755
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N(CCn1c(ncc1)C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N(CCn1ccnc1C)C
• InChI: InChI=1S/C18H21N5O2/c1-13-19-7-8-23(13)10-9-22(2)18(24)17-12-16(20-21-17)14-5-4-6-15(11-14)25-3/h4-8,11-12H,9-10H2,1-3H3,(H,20,21)
• InChIKey: ASZKZFQILDACHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.338779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.389051
• LogD (pH = 7.4): 1.1545739
• Log P: 1.4008194
• 摩尔折射率: 96.1033 cm^3
• 极化性: 37.1374 Å^3
• 极化表面积: 76.04 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: 4
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.96
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6