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

• ChemBase编号: 551322
• 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)NCCCn1nccc1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCCn1cccn1
• InChI: InChI=1S/C19H24N6O2/c1-23-17-5-4-14(18(27)20-7-2-9-25-10-3-8-21-25)12-16(17)22-19(23)24-11-6-15(26)13-24/h3-5,8,10,12,15,26H,2,6-7,9,11,13H2,1H3,(H,20,27)/t15-/m0/s1
• InChIKey: IQFWLBYNCJMTSD-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.442811
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7361511
• LogD (pH = 7.4): 0.8949373
• Log P: 0.89743084
• 摩尔折射率: 114.4589 cm^3
• 极化性: 39.560234 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: 0.18
• LOG S: -3.35
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 6