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

• ChemBase编号: 498615
• 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)NCc1ncc(cc1)CC)c2)N1C[C@H](CC1)O
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)c1ccc2c(c1)nc(n2C)N1CC[C@@H](C1)O
• InChI: InChI=1S/C21H25N5O2/c1-3-14-4-6-16(22-11-14)12-23-20(28)15-5-7-19-18(10-15)24-21(25(19)2)26-9-8-17(27)13-26/h4-7,10-11,17,27H,3,8-9,12-13H2,1-2H3,(H,23,28)/t17-/m0/s1
• InChIKey: KTZXTUOQWBRADK-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.350631
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9448403
• LogD (pH = 7.4): 2.1510222
• Log P: 2.1541529
• 摩尔折射率: 108.1768 cm^3
• 极化性: 41.76771 Å^3
• 极化表面积: 83.28 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: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -1.77
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5