[(1S)-1-[3-cyclopropyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-2-phenylethyl]dimethylamine

• ChemBase编号: 711520
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: c1(nc(nn1C(C)C)C1CC1)[C@@H](N(C)C)Cc1ccccc1
• Canonical SMILES: CC(n1nc(nc1[C@@H](N(C)C)Cc1ccccc1)C1CC1)C
• InChI: InChI=1S/C18H26N4/c1-13(2)22-18(19-17(20-22)15-10-11-15)16(21(3)4)12-14-8-6-5-7-9-14/h5-9,13,15-16H,10-12H2,1-4H3/t16-/m0/s1
• InChIKey: PNSHJSDNAVFBRS-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: [(1S)-1-[3-cyclopropyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-2-phenylethyl]dimethylamine
• IUPAC传统名: [(1S)-1-(5-cyclopropyl-2-isopropyl-1,2,4-triazol-3-yl)-2-phenylethyl]dimethylamine
• 别名: (1S)-1-(3-cyclopropyl-1-isopropyl-1H-1,2,4-triazol-5-yl)-N,N-dimethyl-2-phenylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3611948
• LogD (pH = 7.4): 3.768962
• Log P: 3.9338508
• 摩尔折射率: 102.3091 cm^3
• 极化性: 34.83323 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 2.64
• LOG S: -2.62
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6