methyl 1-[(3S,5S)-5-({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}carbamoyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 792948
• 分子式: C16H21N7O3
• 平均质量: 359.38304
• 单一同位素质量: 359.17058757
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)[C@H]1NC[C@@H](n2nnc(c2)C(=O)OC)C1
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN[C@@H](C1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H21N7O3/c1-26-16(25)12-9-23(21-20-12)10-6-11(17-7-10)15(24)19-14-8-18-13-4-2-3-5-22(13)14/h8-11,17H,2-7H2,1H3,(H,19,24)/t10-,11-/m0/s1
• InChIKey: GNOOCOKJIZZJSA-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-5-({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}carbamoyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3S,5S)-5-({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}carbamoyl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-{(3S,5S)-5-[(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-ylamino)carbonyl]pyrrolidin-3-yl}-1H-1,2,3-triazole-4-carboxylate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.348745
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7980635
• LogD (pH = 7.4): -1.7500753
• Log P: -0.093269326
• 摩尔折射率: 103.4117 cm^3
• 极化性: 34.912624 Å^3
• 极化表面积: 115.96 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: -0.67
• LOG S: -2.56
• 极化表面积: 115.96 Å^2
• 可自由旋转的化学键: 5