N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 552500
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N[C@@H]1[C@H](c2c(C1)cccc2)N
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C18H25N7O/c19-17-14-4-2-1-3-13(14)11-15(17)21-18(26)16-12-25(23-22-16)10-9-24-7-5-20-6-8-24/h1-4,12,15,17,20H,5-11,19H2,(H,21,26)/t15-,17-/m0/s1
• InChIKey: UZXPZFQETSCKST-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.814279
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.913289
• LogD (pH = 7.4): -3.10809
• Log P: 0.050024837
• 摩尔折射率: 110.9084 cm^3
• 极化性: 38.312477 Å^3
• 极化表面积: 101.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.77
• LOG S: -2.44
• 极化表面积: 101.1 Å^2
• 可自由旋转的化学键: 5