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

• ChemBase编号: 747205
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1CC=C(c2cn(nc2)C)CC1
• Canonical SMILES: Cn1ncc(c1)C1=CCN(CC1)Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C19H23N5/c1-13-4-5-17-19(14(13)2)22-18(21-17)12-24-8-6-15(7-9-24)16-10-20-23(3)11-16/h4-6,10-11H,7-9,12H2,1-3H3,(H,21,22)
• InChIKey: YHFSQUHMEJRTSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.074067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6075524
• LogD (pH = 7.4): 2.7947567
• Log P: 2.8890207
• 摩尔折射率: 109.3056 cm^3
• 极化性: 38.050526 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.06
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3