3-[3-(3-methylthiophen-2-yl)phenyl]-1-(pyrrolidin-3-ylmethyl)-1H-pyrazole

• ChemBase编号: 485019
• 分子式: C19H21N3S
• 平均质量: 323.45514
• 单一同位素质量: 323.14561869
• SMILES: n1n(ccc1c1cc(c2c(ccs2)C)ccc1)CC1CNCC1
• Canonical SMILES: Cc1ccsc1c1cccc(c1)c1ccn(n1)CC1CNCC1
• InChI: InChI=1S/C19H21N3S/c1-14-7-10-23-19(14)17-4-2-3-16(11-17)18-6-9-22(21-18)13-15-5-8-20-12-15/h2-4,6-7,9-11,15,20H,5,8,12-13H2,1H3
• InChIKey: QXHZRKBANDRKMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-methylthiophen-2-yl)phenyl]-1-(pyrrolidin-3-ylmethyl)-1H-pyrazole
• IUPAC传统名: 3-[3-(3-methylthiophen-2-yl)phenyl]-1-(pyrrolidin-3-ylmethyl)pyrazole
• 别名: 3-[3-(3-methyl-2-thienyl)phenyl]-1-(3-pyrrolidinylmethyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8324989
• LogD (pH = 7.4): 0.9245712
• Log P: 4.0733232
• 摩尔折射率: 107.0675 cm^3
• 极化性: 39.463787 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.97
• LOG S: -3.94
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4