5-chloro-N-(2-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)-3-methyl-1H-indole-2-carboxamide

• ChemBase编号: 334474
• 分子式: C21H25ClN6O3
• 平均质量: 444.9146
• 单一同位素质量: 444.16766637
• SMILES: c1(nnn(c1)CCNC(=O)c1[nH]c2c(c1C)cc(cc2)Cl)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1nnn(c1)CCNC(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C21H25ClN6O3/c1-12-9-27(10-13(2)31-12)21(30)18-11-28(26-25-18)7-6-23-20(29)19-14(3)16-8-15(22)4-5-17(16)24-19/h4-5,8,11-13,24H,6-7,9-10H2,1-3H3,(H,23,29)/t12-,13+
• InChIKey: PINYQKLBLKRVJZ-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-(2-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)-3-methyl-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-(2-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1,2,3-triazol-1-yl}ethyl)-3-methyl-1H-indole-2-carboxamide
• 别名: 5-chloro-N-[2-(4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]-3-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.441402
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3309886
• LogD (pH = 7.4): 2.3309884
• Log P: 2.330989
• 摩尔折射率: 128.6044 cm^3
• 极化性: 45.117462 Å^3
• 极化表面积: 105.14 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: 6
• 质子供体: 2
• Log P: 3.06
• LOG S: -6.55
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 5