1-[(3S,5S)-5-[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 767478
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c1(n(C2Cc3c(C2)cccc3)ncn1)[C@H]1NC[C@@H](n2nnc(c2)C(=O)O)C1
• Canonical SMILES: OC(=O)c1nnn(c1)[C@@H]1CN[C@@H](C1)c1ncnn1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H19N7O2/c26-18(27)16-9-24(23-22-16)14-7-15(19-8-14)17-20-10-21-25(17)13-5-11-3-1-2-4-12(11)6-13/h1-4,9-10,13-15,19H,5-8H2,(H,26,27)/t14-,15-/m0/s1
• InChIKey: ZXIATYPJQPTJCP-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,5S)-5-[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-[(3S,5S)-5-[2-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylic acid
• 别名: 1-{(3S,5S)-5-[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-yl}-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9316685
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.96112156
• LogD (pH = 7.4): -1.0813072
• Log P: -0.96195793
• 摩尔折射率: 119.6034 cm^3
• 极化性: 36.4204 Å^3
• 极化表面积: 110.75 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: 7
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.26
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 4