1-(2-methoxyphenyl)-4-[(3-methoxypyrrolidin-1-yl)methyl]-1H-pyrazole

• ChemBase编号: 692338
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1(ncc(c1)CN1CC(CC1)OC)c1c(OC)cccc1
• Canonical SMILES: COC1CCN(C1)Cc1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C16H21N3O2/c1-20-14-7-8-18(12-14)10-13-9-17-19(11-13)15-5-3-4-6-16(15)21-2/h3-6,9,11,14H,7-8,10,12H2,1-2H3
• InChIKey: TZMSSHVAUQOIKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-4-[(3-methoxypyrrolidin-1-yl)methyl]-1H-pyrazole
• IUPAC传统名: 1-(2-methoxyphenyl)-4-[(3-methoxypyrrolidin-1-yl)methyl]pyrazole
• 别名: 1-(2-methoxyphenyl)-4-[(3-methoxypyrrolidin-1-yl)methyl]-1H-pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.75185543
• LogD (pH = 7.4): 1.0153341
• Log P: 1.7440162
• 摩尔折射率: 83.0357 cm^3
• 极化性: 32.463886 Å^3
• 极化表面积: 39.52 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: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -1.62
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5