2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[3-(1H-imidazol-1-yl)propyl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 582775
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCCn1cncc1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C19H24N6O2/c1-23-17-4-3-14(18(27)21-6-2-8-24-10-7-20-13-24)11-16(17)22-19(23)25-9-5-15(26)12-25/h3-4,7,10-11,13,15,26H,2,5-6,8-9,12H2,1H3,(H,21,27)/t15-/m0/s1
• InChIKey: NPARJWUIBCIUCO-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[3-(1H-imidazol-1-yl)propyl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[3-(imidazol-1-yl)propyl]-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: 2-[(3S)-3-hydroxy-1-pyrrolidinyl]-N-[3-(1H-imidazol-1-yl)propyl]-1-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.442819
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11920314
• LogD (pH = 7.4): 0.5036196
• Log P: 0.57477677
• 摩尔折射率: 103.407 cm^3
• 极化性: 39.56607 Å^3
• 极化表面积: 88.21 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: 4
• 质子供体: 2
• Log P: -0.19
• LOG S: -3.03
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 6