[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase编号: 361951
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: c1(ncnn1CC)CN(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CCn1ncnc1CN(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C14H22N6/c1-3-20-14(15-10-16-20)9-19(2)8-13-11-6-4-5-7-12(11)17-18-13/h10H,3-9H2,1-2H3,(H,17,18)
• InChIKey: RJLFLBARIPPKIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC传统名: [(2-ethyl-1,2,4-triazol-3-yl)methyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• 别名: 1-(1-ethyl-1H-1,2,4-triazol-5-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.422787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3186404
• LogD (pH = 7.4): 1.4111181
• Log P: 1.4124342
• 摩尔折射率: 92.0453 cm^3
• 极化性: 29.789183 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -1.71
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5