N-tert-butyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

• ChemBase编号: 344377
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: n1(c(nnc1C1CCN(C(=O)NC(C)(C)C)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C19H34N6O/c1-5-25-16(14-23-10-6-7-11-23)21-22-17(25)15-8-12-24(13-9-15)18(26)20-19(2,3)4/h15H,5-14H2,1-4H3,(H,20,26)
• InChIKey: QEHQAJBVNPTPCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• IUPAC传统名: N-tert-butyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• 别名: N-(tert-butyl)-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.034369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.87307405
• LogD (pH = 7.4): 0.5181875
• Log P: 0.6758439
• 摩尔折射率: 106.1022 cm^3
• 极化性: 39.904797 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.69
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5