4-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-3-methyl-1-(prop-2-en-1-yl)-1H-pyrazole

• ChemBase编号: 346638
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(c(nn(c1)CC=C)C)CN1C(CC1)c1cc(OC)ccc1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCC1c1cccc(c1)OC)C
• InChI: InChI=1S/C18H23N3O/c1-4-9-21-13-16(14(2)19-21)12-20-10-8-18(20)15-6-5-7-17(11-15)22-3/h4-7,11,13,18H,1,8-10,12H2,2-3H3
• InChIKey: KHMWQGUTZTYYHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-3-methyl-1-(prop-2-en-1-yl)-1H-pyrazole
• IUPAC传统名: 4-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-3-methyl-1-(prop-2-en-1-yl)pyrazole
• 别名: 1-allyl-4-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-3-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.76401126
• LogD (pH = 7.4): 2.3862228
• Log P: 2.7201264
• 摩尔折射率: 100.9007 cm^3
• 极化性: 34.461384 Å^3
• 极化表面积: 30.29 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: 2.84
• LOG S: -2.78
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6