N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-3-(3-methylphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 610146
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c(n[nH]c1)c1cc(ccc1)C)C(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C20H23N5O/c1-14-4-3-5-16(10-14)18-17(11-23-24-18)19(26)22-12-20(6-7-20)13-25-9-8-21-15(25)2/h3-5,8-11H,6-7,12-13H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: IKWRLUQIPFRZIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-3-(3-methylphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-3-(3-methylphenyl)-1H-pyrazole-4-carboxamide
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-3-(3-methylphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.949323
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4837617
• LogD (pH = 7.4): 2.2520852
• Log P: 2.4961438
• 摩尔折射率: 101.7296 cm^3
• 极化性: 39.34258 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: 1.77
• LOG S: -3.26
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6