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

• ChemBase编号: 712656
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: N1(C(c2cc(OC)ccc2)CCC1)Cc1sc(c2n[nH]cc2)cc1
• Canonical SMILES: COc1cccc(c1)C1CCCN1Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C19H21N3OS/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: PMNVVXVETCVCGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.381203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.099884
• LogD (pH = 7.4): 2.7715156
• Log P: 4.1938562
• 摩尔折射率: 98.0133 cm^3
• 极化性: 38.881947 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -3.54
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5