4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine

• ChemBase编号: 350674
• 分子式: C20H33N7
• 平均质量: 371.52292
• 单一同位素质量: 371.27974409
• SMILES: n1(c(nnc1C1CCN(Cc2n(ccn2)CCC)CC1)CN1CCCC1)C
• Canonical SMILES: CCCn1ccnc1CN1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C20H33N7/c1-3-9-27-14-8-21-18(27)15-26-12-6-17(7-13-26)20-23-22-19(24(20)2)16-25-10-4-5-11-25/h8,14,17H,3-7,9-13,15-16H2,1-2H3
• InChIKey: MDOICLFHWRJOTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine
• IUPAC传统名: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(1-propylimidazol-2-yl)methyl]piperidine
• 别名: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1221206
• LogD (pH = 7.4): 0.5940737
• Log P: 0.9302274
• 摩尔折射率: 110.7671 cm^3
• 极化性: 41.646538 Å^3
• 极化表面积: 55.01 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: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.42
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 7