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

• ChemBase编号: 416954
• 分子式: C18H19ClN4O2S
• 平均质量: 390.88706
• 单一同位素质量: 390.09172455
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1sc(cc1)Cl)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCc1ccc(s1)Cl
• InChI: InChI=1S/C18H19ClN4O2S/c1-22-15-4-2-11(17(25)20-9-13-3-5-16(19)26-13)8-14(15)21-18(22)23-7-6-12(24)10-23/h2-5,8,12,24H,6-7,9-10H2,1H3,(H,20,25)/t12-/m0/s1
• InChIKey: LQCQUIPYSWTNCH-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.319379
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8553224
• LogD (pH = 7.4): 3.0128155
• Log P: 3.0152853
• 摩尔折射率: 102.0683 cm^3
• 极化性: 39.670094 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.86
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4