4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-1,2,3-triazole

• ChemBase编号: 672271
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(nnc(c2cn(nc2)c2c(OC)cccc2)c1)[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: COc1ccccc1n1ncc(c1)c1nnn(c1)[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C20H24N6O2/c1-27-20-7-3-2-6-17(20)25-11-15(10-21-25)16-12-26(23-22-16)19-14-28-13-18(19)24-8-4-5-9-24/h2-3,6-7,10-12,18-19H,4-5,8-9,13-14H2,1H3/t18-,19-/m0/s1
• InChIKey: URCXIPZTYCPOFK-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-1,2,3-triazole
• IUPAC传统名: 4-[1-(2-methoxyphenyl)pyrazol-4-yl]-1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1,2,3-triazole
• 别名: 4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.73470813
• LogD (pH = 7.4): 0.96353424
• Log P: 2.3069286
• 摩尔折射率: 116.8825 cm^3
• 极化性: 42.234802 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.59
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 5