5-(2,6-dimethoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2,4-triazin-3-amine

• ChemBase编号: 486082
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(n[nH]c2c1CCCC2)CN(c1nc(c2c(OC)cccc2OC)cnn1)C
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)N(Cc1n[nH]c2c1CCCC2)C)OC
• InChI: InChI=1S/C20H24N6O2/c1-26(12-16-13-7-4-5-8-14(13)23-24-16)20-22-15(11-21-25-20)19-17(27-2)9-6-10-18(19)28-3/h6,9-11H,4-5,7-8,12H2,1-3H3,(H,23,24)
• InChIKey: VLSPIUWMUDKTHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2,6-dimethoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2,4-triazin-3-amine
• 别名: 5-(2,6-dimethoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 15.4211035
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.9008796
• LogD (pH = 7.4): 2.9010038
• Log P: 2.9010055
• 摩尔折射率: 109.9423 cm^3
• 极化性: 41.35487 Å^3
• 极化表面积: 89.05 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: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -4.78
• 极化表面积: 89.05 Å^2
• 可自由旋转的化学键: 4