1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 693066
• 分子式: C21H29N7O
• 平均质量: 395.50126
• 单一同位素质量: 395.24335858
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2cn(cc2)C(C)(C)C)CCC1)C
• Canonical SMILES: O=C(c1ccn(c1)C(C)(C)C)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C21H29N7O/c1-21(2,3)28-10-7-17(13-28)20(29)27-9-5-6-16(12-27)19-24-23-18(25(19)4)14-26-11-8-22-15-26/h7-8,10-11,13,15-16H,5-6,9,12,14H2,1-4H3
• InChIKey: WLVIUQKKBDUPIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(1-tert-butylpyrrole-3-carbonyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6995613
• LogD (pH = 7.4): 1.164323
• Log P: 1.2250324
• 摩尔折射率: 114.3326 cm^3
• 极化性: 42.1108 Å^3
• 极化表面积: 73.77 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: 0
• Log P: 0.33
• LOG S: -3.67
• 极化表面积: 73.77 Å^2
• 可自由旋转的化学键: 5