1-(1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 828877
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(nc(cc1C)C)C1CN(Cc2n(c3ccc(cc3)OC)ccn2)CC1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C20H25N5O/c1-15-12-16(2)25(22-15)18-8-10-23(13-18)14-20-21-9-11-24(20)17-4-6-19(26-3)7-5-17/h4-7,9,11-12,18H,8,10,13-14H2,1-3H3
• InChIKey: VVVAAGJDEFHNFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-(1-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}pyrrolidin-3-yl)-3,5-dimethylpyrazole
• 别名: 1-(1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 摩尔折射率: 123.6395 cm^3
• 极化性: 39.78173 Å^3
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5297587
• LogD (pH = 7.4): 1.9216923
• Log P: 2.1020164

Provided by Chembridge

• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.81