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

• ChemBase编号: 762699
• 分子式: C18H20ClN5
• 平均质量: 341.8379
• 单一同位素质量: 341.14072335
• SMILES: n1c([nH]c2c1ccc(c2)Cl)CCN1CC=C(c2cn(nc2)C)CC1
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)CCN1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C18H20ClN5/c1-23-12-14(11-20-23)13-4-7-24(8-5-13)9-6-18-21-16-3-2-15(19)10-17(16)22-18/h2-4,10-12H,5-9H2,1H3,(H,21,22)
• InChIKey: NDQUGMFBUGVTJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-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: 5-chloro-2-{2-[4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl}-3H-1,3-benzodiazole
• 别名: 6-chloro-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: 12.073677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23514883
• LogD (pH = 7.4): 1.7776626
• Log P: 2.7032351
• 摩尔折射率: 108.7274 cm^3
• 极化性: 38.117447 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: 2.71
• LOG S: -3.0
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4