(1H-1,3-benzodiazol-2-ylmethyl)(methyl)[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 701660
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(c(n(nc1)CCC)C)CN(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CCCn1ncc(c1C)CN(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C17H23N5/c1-4-9-22-13(2)14(10-18-22)11-21(3)12-17-19-15-7-5-6-8-16(15)20-17/h5-8,10H,4,9,11-12H2,1-3H3,(H,19,20)
• InChIKey: HHPFIXOAWVJYGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-1,3-benzodiazol-2-ylmethyl)(methyl)[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: (1H-1,3-benzodiazol-2-ylmethyl)(methyl)[(5-methyl-1-propylpyrazol-4-yl)methyl]amine
• 别名: (1H-benzimidazol-2-ylmethyl)methyl[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 11.480418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4370524
• LogD (pH = 7.4): 2.4497323
• Log P: 2.5052922
• 摩尔折射率: 100.7765 cm^3
• 极化性: 35.333767 Å^3
• 极化表面积: 49.74 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: 2.99
• LOG S: -2.92
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6