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

• ChemBase编号: 660507
• 分子式: C21H26N6O3
• 平均质量: 410.46954
• 单一同位素质量: 410.20663872
• SMILES: c1(n[nH]c2c1CCCC2)CN(c1nc(c2cc(c(c(c2)OC)OC)OC)cnn1)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cnnc(n1)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C21H26N6O3/c1-27(12-17-14-7-5-6-8-15(14)24-25-17)21-23-16(11-22-26-21)13-9-18(28-2)20(30-4)19(10-13)29-3/h9-11H,5-8,12H2,1-4H3,(H,24,25)
• InChIKey: CSZJENCTRSMGCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4211035
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.74314
• LogD (pH = 7.4): 2.7433317
• Log P: 2.743334
• 摩尔折射率: 116.4055 cm^3
• 极化性: 43.87363 Å^3
• 极化表面积: 98.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.91
• 极化表面积: 98.28 Å^2
• 可自由旋转的化学键: 4