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

• ChemBase编号: 558420
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: n1[nH]c2c(c1CNc1nc(c3c(C)cccc3)cnn1)CCCCC2
• Canonical SMILES: Cc1ccccc1c1cnnc(n1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C19H22N6/c1-13-7-5-6-8-14(13)17-12-21-25-19(22-17)20-11-18-15-9-3-2-4-10-16(15)23-24-18/h5-8,12H,2-4,9-11H2,1H3,(H,23,24)(H,20,22,25)
• InChIKey: SVYVQPIBNXRUHQ-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-methylphenyl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-(2-methylphenyl)-1,2,4-triazin-3-amine
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 11.866466
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5388446
• LogD (pH = 7.4): 3.539055
• Log P: 3.5390723
• 摩尔折射率: 102.4233 cm^3
• 极化性: 38.08457 Å^3
• 极化表面积: 79.38 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: 4
• 质子供体: 2
• Log P: 3.35
• LOG S: -5.36
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4