1-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methylpropan-2-amine

• ChemBase编号: 757486
• 分子式: C19H34N6
• 平均质量: 346.51346
• 单一同位素质量: 346.28449512
• SMILES: n1(c(nnc1C1CCN(CC(N)(C)C)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: CC(CN1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1)(N)C
• InChI: InChI=1S/C19H34N6/c1-19(2,20)14-24-11-7-15(8-12-24)18-22-21-17(25(18)16-5-6-16)13-23-9-3-4-10-23/h15-16H,3-14,20H2,1-2H3
• InChIKey: XIRGATMLMZQMCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methylpropan-2-amine
• IUPAC传统名: 1-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methylpropan-2-amine
• 别名: (2-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1,1-dimethylethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.562608
• LogD (pH = 7.4): -2.1889622
• Log P: 0.5137839
• 摩尔折射率: 103.9214 cm^3
• 极化性: 39.80312 Å^3
• 极化表面积: 63.21 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: 0.91
• LOG S: -1.5
• 极化表面积: 63.21 Å^2
• 可自由旋转的化学键: 6