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

• ChemBase编号: 837131
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(cc(n[nH]1)c1c(OC)cccc1)C(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C20H23N5O2/c1-14-21-9-10-25(14)13-20(7-8-20)12-22-19(26)17-11-16(23-24-17)15-5-3-4-6-18(15)27-2/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: CUUAPRBVBJOTGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.190401
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7326016
• LogD (pH = 7.4): 1.4947877
• Log P: 1.6393898
• 摩尔折射率: 103.0291 cm^3
• 极化性: 40.096336 Å^3
• 极化表面积: 84.83 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: 4
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.45
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7