N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine

• ChemBase编号: 751935
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1[nH]c2c(c1CNc1nc(c3c(OC)cccc3OC)cnn1)CCCCC2
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)NCc1n[nH]c2c1CCCCC2)OC
• InChI: InChI=1S/C20H24N6O2/c1-27-17-9-6-10-18(28-2)19(17)16-12-22-26-20(23-16)21-11-15-13-7-4-3-5-8-14(13)24-25-15/h6,9-10,12H,3-5,7-8,11H2,1-2H3,(H,24,25)(H,21,23,26)
• InChIKey: YKKAUPHCWYPXKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine
• 别名: 5-(2,6-dimethoxyphenyl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-1,2,4-triazin-3-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 97.84 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: 2.17
• LOG S: -5.05

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.736665
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.710183
• LogD (pH = 7.4): 2.7102878
• Log P: 2.7103083
• 摩尔折射率: 110.3085 cm^3
• 极化性: 41.35516 Å^3
• 极化表面积: 97.84 Å^2