7-(propan-2-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 317230
• 分子式: C15H18N8O
• 平均质量: 326.35642
• 单一同位素质量: 326.16035724
• SMILES: c12n(c(cc(n1)C(=O)NCc1n3c(nn1)CCC3)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCc1nnc2n1CCC2
• InChI: InChI=1S/C15H18N8O/c1-9(2)11-6-10(19-15-17-8-18-23(11)15)14(24)16-7-13-21-20-12-4-3-5-22(12)13/h6,8-9H,3-5,7H2,1-2H3,(H,16,24)
• InChIKey: JKHZLEJZHNZRIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(propan-2-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.767256
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.051862963
• LogD (pH = 7.4): 0.052232586
• Log P: 0.05223747
• 摩尔折射率: 100.6966 cm^3
• 极化性: 31.907179 Å^3
• 极化表面积: 102.89 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: 6
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.16
• 极化表面积: 102.89 Å^2
• 可自由旋转的化学键: 4