N,N-diethyl-1-[(1s,4s)-4-[2-(1-methyl-1H-pyrrol-3-yl)acetamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 402128
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)Cc2cn(cc2)C)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)Cc1ccn(c1)C)CC
• InChI: InChI=1S/C20H30N6O2/c1-4-25(5-2)20(28)18-14-26(23-22-18)17-8-6-16(7-9-17)21-19(27)12-15-10-11-24(3)13-15/h10-11,13-14,16-17H,4-9,12H2,1-3H3,(H,21,27)/t16-,17+
• InChIKey: YVFPWEOEUNPFJM-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[(1s,4s)-4-[2-(1-methyl-1H-pyrrol-3-yl)acetamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[(1s,4s)-4-[2-(1-methylpyrrol-3-yl)acetamido]cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-(cis-4-{[(1-methyl-1H-pyrrol-3-yl)acetyl]amino}cyclohexyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.072083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6801053
• LogD (pH = 7.4): 1.6801054
• Log P: 1.6801054
• 摩尔折射率: 119.4778 cm^3
• 极化性: 40.69124 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -4.5
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5