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

• ChemBase编号: 494020
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c1(nc(nn1C1CCCCC1)C(C)C)[C@H]1NC[C@@H](n2nnc(c2)C(=O)O)C1
• Canonical SMILES: CC(c1nn(c(n1)[C@H]1NC[C@H](C1)n1nnc(c1)C(=O)O)C1CCCCC1)C
• InChI: InChI=1S/C18H27N7O2/c1-11(2)16-20-17(25(22-16)12-6-4-3-5-7-12)14-8-13(9-19-14)24-10-15(18(26)27)21-23-24/h10-14,19H,3-9H2,1-2H3,(H,26,27)/t13-,14-/m0/s1
• InChIKey: FNGHWHWHGKHQSB-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,5S)-5-[1-cyclohexyl-3-(propan-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-cyclohexyl-5-isopropyl-1,2,4-triazol-3-yl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylic acid
• 别名: 1-[(3S,5S)-5-(1-cyclohexyl-3-isopropyl-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: 2.9316802
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.17374627
• LogD (pH = 7.4): -0.28921917
• Log P: -0.17456275
• 摩尔折射率: 122.096 cm^3
• 极化性: 37.95529 Å^3
• 极化表面积: 110.75 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: 7
• 质子供体: 2
• Log P: 1.33
• LOG S: -3.06
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 5