N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 603161
• 分子式: C11H12N6O
• 平均质量: 244.25258
• 单一同位素质量: 244.10725903
• SMILES: c1(C(=O)NCc2nc3c(cn2)CCC3)[nH]nnc1
• Canonical SMILES: O=C(c1cnn[nH]1)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C11H12N6O/c18-11(9-5-14-17-16-9)13-6-10-12-4-7-2-1-3-8(7)15-10/h4-5H,1-3,6H2,(H,13,18)(H,14,16,17)
• InChIKey: VWOAHADEJWKCHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-3H-1,2,3-triazole-4-carboxamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1542892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.27359474
• LogD (pH = 7.4): -1.284345
• Log P: -0.18931529
• 摩尔折射率: 65.2 cm^3
• 极化性: 23.473307 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.18
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 3