1-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4-methylpentan-1-one

• ChemBase编号: 792862
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: n1(c(nnc1C1CCN(C(=O)CCC(C)C)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CCC(C)C)CN1CCCC1
• InChI: InChI=1S/C20H35N5O/c1-4-25-18(15-23-11-5-6-12-23)21-22-20(25)17-9-13-24(14-10-17)19(26)8-7-16(2)3/h16-17H,4-15H2,1-3H3
• InChIKey: RXQMQLYNPCVBEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4-methylpentan-1-one
• IUPAC传统名: 1-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-4-methylpentan-1-one
• 别名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4-methylpentanoyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.059527837
• LogD (pH = 7.4): 1.4507896
• Log P: 1.608446
• 摩尔折射率: 107.1007 cm^3
• 极化性: 40.60458 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.23
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7