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

• ChemBase编号: 422393
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: n1(c(nnc1C1CCN(Cc2nc[nH]c2)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: C1CCN(C1)Cc1nnc(n1C1CC1)C1CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C19H29N7/c1-2-8-24(7-1)13-18-22-23-19(26(18)17-3-4-17)15-5-9-25(10-6-15)12-16-11-20-14-21-16/h11,14-15,17H,1-10,12-13H2,(H,20,21)
• InChIKey: FSDRQJAPKMVQSR-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-4-ylmethyl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1H-imidazol-4-ylmethyl)piperidine
• 别名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-imidazol-4-ylmethyl)piperidine

理论计算性质

JChem

• 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
• Acid pKa: 12.908647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0108984
• LogD (pH = 7.4): -0.16441125
• Log P: 0.30109096
• 摩尔折射率: 103.9598 cm^3
• 极化性: 39.158054 Å^3

Provided by Chembridge

• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: -0.05
• LOG S: -2.05