2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[3-(pyridin-4-yl)propyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 658859
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCCc1ccncc1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C21H25N5O2/c1-25-19-5-4-16(13-18(19)24-21(25)26-12-8-17(27)14-26)20(28)23-9-2-3-15-6-10-22-11-7-15/h4-7,10-11,13,17,27H,2-3,8-9,12,14H2,1H3,(H,23,28)/t17-/m0/s1
• InChIKey: BCPMPOBRQAYBQJ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[3-(pyridin-4-yl)propyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[3-(pyridin-4-yl)propyl]-1,3-benzodiazole-5-carboxamide
• 别名: 2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-N-[3-(4-pyridinyl)propyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Log P: 1.8479207
• 摩尔折射率: 108.4128 cm^3
• 极化性: 41.846443 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.443202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5700684
• LogD (pH = 7.4): 1.8436854

Provided by Chembridge

• Log P: 0.84
• LOG S: -1.38
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2