2-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 545773
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCn1nccc1)cc2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCCn1cccn1
• InChI: InChI=1S/C19H23N5O3/c25-15-5-3-14(4-6-15)24-17-7-2-13(12-16(17)22-19(24)27)18(26)20-9-11-23-10-1-8-21-23/h1-2,7-8,10,12,14-15,25H,3-6,9,11H2,(H,20,26)(H,22,27)/t14-,15-
• InChIKey: UICWPQJDLKGJSJ-SHTZXODSSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-oxo-N-[2-(pyrazol-1-yl)ethyl]-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazole-5-carboxamide
• 别名: 1-(trans-4-hydroxycyclohexyl)-2-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.730262
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9067253
• LogD (pH = 7.4): 0.90685445
• Log P: 0.906858
• 摩尔折射率: 112.7619 cm^3
• 极化性: 37.665592 Å^3
• 极化表面积: 99.49 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: 3
• Log P: 0.46
• LOG S: -2.95
• 极化表面积: 104.94 Å^2
• 可自由旋转的化学键: 5