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

• ChemBase编号: 624938
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCCc1nc2c(n1C)cccc2
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCCc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C18H23N5O/c1-4-11-23-12-14(13(2)21-23)18(24)19-10-9-17-20-15-7-5-6-8-16(15)22(17)3/h5-8,12H,4,9-11H2,1-3H3,(H,19,24)
• InChIKey: NTHINVQMOKAKNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.491743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8553429
• LogD (pH = 7.4): 2.0279462
• Log P: 2.0307093
• 摩尔折射率: 105.2468 cm^3
• 极化性: 36.533066 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.99
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6