3-chloro-N-ethyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyridine-4-carboxamide

• ChemBase编号: 478665
• 分子式: C18H19ClN4O
• 平均质量: 342.82266
• 单一同位素质量: 342.12473893
• SMILES: n1c([nH]c2c1c(ccc2)C)CCN(C(=O)c1c(Cl)cncc1)CC
• Canonical SMILES: CCN(C(=O)c1ccncc1Cl)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H19ClN4O/c1-3-23(18(24)13-7-9-20-11-14(13)19)10-8-16-21-15-6-4-5-12(2)17(15)22-16/h4-7,9,11H,3,8,10H2,1-2H3,(H,21,22)
• InChIKey: WFQFLDHNVPKKQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-ethyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyridine-4-carboxamide
• IUPAC传统名: 3-chloro-N-ethyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyridine-4-carboxamide
• 别名: 3-chloro-N-ethyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 12.31486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4673164
• LogD (pH = 7.4): 2.840696
• Log P: 2.8487504
• 摩尔折射率: 94.917 cm^3
• 极化性: 37.19665 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.9
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5