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

• ChemBase编号: 384579
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCc1nnc([nH]1)C)cc2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C19H24N6O3/c1-11-21-17(24-23-11)8-9-20-18(27)12-2-7-16-15(10-12)22-19(28)25(16)13-3-5-14(26)6-4-13/h2,7,10,13-14,26H,3-6,8-9H2,1H3,(H,20,27)(H,22,28)(H,21,23,24)/t13-,14-
• InChIKey: VVWYWLRBWWEVIZ-HDJSIYSDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.652551
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.24488828
• LogD (pH = 7.4): -0.24415338
• Log P: -0.24392754
• 摩尔折射率: 106.0202 cm^3
• 极化性: 38.583656 Å^3
• 极化表面积: 123.24 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: 5
• 质子供体: 4
• Log P: -0.18
• LOG S: -2.83
• 极化表面积: 128.69 Å^2
• 可自由旋转的化学键: 5