3-(5-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}furan-2-yl)-1H-pyrazole

• ChemBase编号: 636172
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: N1(C(c2cc(OC)ccc2)CCC1)Cc1oc(c2n[nH]cc2)cc1
• Canonical SMILES: COc1cccc(c1)C1CCCN1Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C19H21N3O2/c1-23-15-5-2-4-14(12-15)18-6-3-11-22(18)13-16-7-8-19(24-16)17-9-10-20-21-17/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H,20,21)
• InChIKey: OXXPLWMRLFTGDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}furan-2-yl)-1H-pyrazole
• IUPAC传统名: 3-(5-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}furan-2-yl)-1H-pyrazole
• 别名: 3-(5-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]methyl}-2-furyl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 13.2072735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33265936
• LogD (pH = 7.4): 2.070283
• Log P: 3.2645164
• 摩尔折射率: 93.6077 cm^3
• 极化性: 37.088985 Å^3
• 极化表面积: 54.29 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: 1
• Log P: 2.86
• LOG S: -2.99
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 5