N,N-diethyl-1-[(1s,4s)-4-[3-(2H-1,3-benzodioxol-5-yl)propanamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 520659
• 分子式: C23H31N5O4
• 平均质量: 441.52334
• 单一同位素质量: 441.2376045
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)CCc2cc3c(OCO3)cc2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)CCc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C23H31N5O4/c1-3-27(4-2)23(30)19-14-28(26-25-19)18-9-7-17(8-10-18)24-22(29)12-6-16-5-11-20-21(13-16)32-15-31-20/h5,11,13-14,17-18H,3-4,6-10,12,15H2,1-2H3,(H,24,29)/t17-,18+
• InChIKey: FUTNRLNIAWFFFS-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[(1s,4s)-4-[3-(2H-1,3-benzodioxol-5-yl)propanamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[(1s,4s)-4-[3-(2H-1,3-benzodioxol-5-yl)propanamido]cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-{[3-(1,3-benzodioxol-5-yl)propanoyl]amino}cyclohexyl)-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.819436
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4443471
• LogD (pH = 7.4): 2.4443474
• Log P: 2.4443474
• 摩尔折射率: 130.1902 cm^3
• 极化性: 45.552868 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.65
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6