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

• ChemBase编号: 365206
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: n1(c(nnc1C1CCN(Cc2ncc[nH]2)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: C1CCN(C1)Cc1nnc(n1C1CC1)C1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C19H29N7/c1-2-10-24(9-1)14-18-22-23-19(26(18)16-3-4-16)15-5-11-25(12-6-15)13-17-20-7-8-21-17/h7-8,15-16H,1-6,9-14H2,(H,20,21)
• InChIKey: IZAKFGRATVZDNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6057892
• LogD (pH = 7.4): -0.011029092
• Log P: 0.29278553
• 摩尔折射率: 103.809 cm^3
• 极化性: 39.158844 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.17
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 6