4-{5-[(1S)-1-amino-2-cyclohexylethyl]-1-(2-hydroxyethyl)-1H-1,2,4-triazol-3-yl}benzamide

• ChemBase编号: 443824
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c(n(nc1c1ccc(C(=O)N)cc1)CCO)[C@H](CC1CCCCC1)N
• Canonical SMILES: OCCn1nc(nc1[C@H](CC1CCCCC1)N)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H27N5O2/c20-16(12-13-4-2-1-3-5-13)19-22-18(23-24(19)10-11-25)15-8-6-14(7-9-15)17(21)26/h6-9,13,16,25H,1-5,10-12,20H2,(H2,21,26)/t16-/m0/s1
• InChIKey: JHBMUQHBJGAPRX-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(1S)-1-amino-2-cyclohexylethyl]-1-(2-hydroxyethyl)-1H-1,2,4-triazol-3-yl}benzamide
• IUPAC传统名: 4-{5-[(1S)-1-amino-2-cyclohexylethyl]-1-(2-hydroxyethyl)-1,2,4-triazol-3-yl}benzamide
• 别名: 4-[5-[(1S)-1-amino-2-cyclohexylethyl]-1-(2-hydroxyethyl)-1H-1,2,4-triazol-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.893273
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.66249114
• LogD (pH = 7.4): 1.056027
• Log P: 1.9488915
• 摩尔折射率: 122.886 cm^3
• 极化性: 39.111397 Å^3
• 极化表面积: 120.05 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: 3
• Log P: 2.35
• LOG S: -3.81
• 极化表面积: 120.05 Å^2
• 可自由旋转的化学键: 7