4-[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]-1-[(2S)-oxolan-2-ylmethyl]-1H-1,2,3-triazole

• ChemBase编号: 619513
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c2c(n3nccc3)c(cc(c2)C)C)nnn(c1)C[C@H]1OCCC1
• Canonical SMILES: Cc1cc(C)c(c(c1)c1nnn(c1)C[C@@H]1CCCO1)n1cccn1
• InChI: InChI=1S/C18H21N5O/c1-13-9-14(2)18(23-7-4-6-19-23)16(10-13)17-12-22(21-20-17)11-15-5-3-8-24-15/h4,6-7,9-10,12,15H,3,5,8,11H2,1-2H3/t15-/m0/s1
• InChIKey: GKFCDPCVDHEPFL-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]-1-[(2S)-oxolan-2-ylmethyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-[3,5-dimethyl-2-(pyrazol-1-yl)phenyl]-1-[(2S)-oxolan-2-ylmethyl]-1,2,3-triazole
• 别名: 4-[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]-1-[(2S)-tetrahydrofuran-2-ylmethyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5844991
• LogD (pH = 7.4): 3.5845554
• Log P: 3.584556
• 摩尔折射率: 104.7814 cm^3
• 极化性: 36.921585 Å^3
• 极化表面积: 57.76 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.6
• 极化表面积: 57.76 Å^2