1-{1-[(4-ethylphenyl)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl}cyclopropane-1-carboxamide

• ChemBase编号: 325525
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: C1(c2n(nc(n2)Cn2ncnc2)Cc2ccc(cc2)CC)(CC1)C(=O)N
• Canonical SMILES: CCc1ccc(cc1)Cn1nc(nc1C1(CC1)C(=O)N)Cn1cncn1
• InChI: InChI=1S/C18H21N7O/c1-2-13-3-5-14(6-4-13)9-25-17(18(7-8-18)16(19)26)22-15(23-25)10-24-12-20-11-21-24/h3-6,11-12H,2,7-10H2,1H3,(H2,19,26)
• InChIKey: FLSZQGSTXJYJEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-ethylphenyl)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{2-[(4-ethylphenyl)methyl]-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl}cyclopropane-1-carboxamide
• 别名: 1-[1-(4-ethylbenzyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.293589
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0065787
• LogD (pH = 7.4): 2.0067973
• Log P: 2.0068002
• 摩尔折射率: 120.4714 cm^3
• 极化性: 36.36418 Å^3
• 极化表面积: 104.51 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: 0.06
• LOG S: -3.12
• 极化表面积: 104.51 Å^2
• 可自由旋转的化学键: 7