2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 655873
• 分子式: C17H21N7O2S
• 平均质量: 387.45934
• 单一同位素质量: 387.14774395
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCSc1[nH]nnc1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C17H21N7O2S/c1-23-14-3-2-11(16(26)18-5-7-27-15-9-19-22-21-15)8-13(14)20-17(23)24-6-4-12(25)10-24/h2-3,8-9,12,25H,4-7,10H2,1H3,(H,18,26)(H,19,21,22)/t12-/m0/s1
• InChIKey: BHNUBUMJSFJZFT-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.5656524
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.62610584
• LogD (pH = 7.4): 0.5686977
• Log P: 0.79074186
• 摩尔折射率: 104.9499 cm^3
• 极化性: 39.9248 Å^3
• 极化表面积: 111.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.21
• LOG S: -3.51
• 极化表面积: 111.96 Å^2
• 可自由旋转的化学键: 6