N-[2-(trimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,3-benzodiazole-2-carboxamide

• ChemBase编号: 483300
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: n1(nc(c(c1C)C)C)CCNC(=O)c1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(c1nc2c([nH]1)cccc2)NCCn1nc(c(c1C)C)C
• InChI: InChI=1S/C16H19N5O/c1-10-11(2)20-21(12(10)3)9-8-17-16(22)15-18-13-6-4-5-7-14(13)19-15/h4-7H,8-9H2,1-3H3,(H,17,22)(H,18,19)
• InChIKey: PNUQPSITCUUECJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(trimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,3-benzodiazole-2-carboxamide
• IUPAC传统名: N-[2-(trimethylpyrazol-1-yl)ethyl]-1H-1,3-benzodiazole-2-carboxamide
• 别名: N-[2-(3,4,5-trimethyl-1H-pyrazol-1-yl)ethyl]-1H-benzimidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.82706
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.782281
• LogD (pH = 7.4): 1.7713004
• Log P: 1.7852991
• 摩尔折射率: 96.1956 cm^3
• 极化性: 32.860897 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 2.65
• LOG S: -3.63
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4