1-methyl-2-(1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 538254
• 分子式: C20H21N5S
• 平均质量: 363.47924
• 单一同位素质量: 363.1517667
• SMILES: c1(nc2c(n1C)cccc2)C1N(Cc2sc(c3n[nH]cc3)cc2)CCC1
• Canonical SMILES: Cn1c(nc2c1cccc2)C1CCCN1Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C20H21N5S/c1-24-17-6-3-2-5-15(17)22-20(24)18-7-4-12-25(18)13-14-8-9-19(26-14)16-10-11-21-23-16/h2-3,5-6,8-11,18H,4,7,12-13H2,1H3,(H,21,23)
• InChIKey: OKKAARXASBZRJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-(1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}pyrrolidin-2-yl)-1,3-benzodiazole
• 别名: 1-methyl-2-(1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}pyrrolidin-2-yl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 14.381201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.825733
• LogD (pH = 7.4): 3.551095
• Log P: 4.0868173
• 摩尔折射率: 104.7594 cm^3
• 极化性: 42.470848 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -3.8
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4