3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 413295
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(C(=O)N2CCCC2)CCC1)C
• Canonical SMILES: O=C(N1CCCC1)N1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C18H27N7O/c1-14-19-7-11-24(14)13-16-20-21-17(22(16)2)15-6-5-10-25(12-15)18(26)23-8-3-4-9-23/h7,11,15H,3-6,8-10,12-13H2,1-2H3
• InChIKey: QDRCBQXSGGQABB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-(pyrrolidine-1-carbonyl)piperidine
• 别名: 3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(pyrrolidin-1-ylcarbonyl)piperidine

理论计算性质

JChem

• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.349079
• LogD (pH = 7.4): -0.566296
• Log P: -0.34399304
• 摩尔折射率: 100.6528 cm^3
• 极化性: 37.295113 Å^3

Provided by Chembridge

• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.14