(1H-1,3-benzodiazol-5-ylmethyl)(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase编号: 616049
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c1(n[nH]c2c1CCCC2)CN(Cc1cc2nc[nH]c2cc1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCC2)Cc1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C17H21N5/c1-22(9-12-6-7-15-16(8-12)19-11-18-15)10-17-13-4-2-3-5-14(13)20-21-17/h6-8,11H,2-5,9-10H2,1H3,(H,18,19)(H,20,21)
• InChIKey: KQXFPYOCWLHPHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-1,3-benzodiazol-5-ylmethyl)(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC传统名: (1H-1,3-benzodiazol-5-ylmethyl)(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• 别名: (1H-benzimidazol-5-ylmethyl)methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 12.218433
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.68902004
• LogD (pH = 7.4): 2.3441901
• Log P: 2.5273776
• 摩尔折射率: 88.8027 cm^3
• 极化性: 34.59586 Å^3
• 极化表面积: 60.6 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: 2.38
• LOG S: -2.94
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4