6,7-dimethyl-2-{2-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethyl}-1H-1,3-benzodiazole

• ChemBase编号: 555889
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: n1c([nH]c2c1ccc(c2C)C)CCN1CC=C(c2cn(nc2)C)CC1
• Canonical SMILES: Cn1ncc(c1)C1=CCN(CC1)CCc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C20H25N5/c1-14-4-5-18-20(15(14)2)23-19(22-18)8-11-25-9-6-16(7-10-25)17-12-21-24(3)13-17/h4-6,12-13H,7-11H2,1-3H3,(H,22,23)
• InChIKey: YVRNTZWPRPTOFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethyl-2-{2-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethyl}-1H-1,3-benzodiazole
• IUPAC传统名: 4,5-dimethyl-2-{2-[4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl}-3H-1,3-benzodiazole
• 别名: 6,7-dimethyl-2-{2-[4-(1-methyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]ethyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.99921
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25487757
• LogD (pH = 7.4): 2.1103053
• Log P: 3.1260333
• 摩尔折射率: 114.005 cm^3
• 极化性: 39.815872 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: 3.04
• LOG S: -3.23
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4