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

• ChemBase编号: 492225
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)Cc2ncccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)CN1CCCC1)Cc1ccccn1
• InChI: InChI=1S/C20H28N6O/c1-24-18(15-25-10-4-5-11-25)22-23-20(24)16-7-6-12-26(14-16)19(27)13-17-8-2-3-9-21-17/h2-3,8-9,16H,4-7,10-15H2,1H3
• InChIKey: PDZKGCOIPLJICR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(pyridin-2-yl)ethan-1-one
• IUPAC传统名: 1-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(pyridin-2-yl)ethanone
• 别名: 2-(2-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0230651
• LogD (pH = 7.4): 0.38150427
• Log P: 0.533371
• 摩尔折射率: 106.0136 cm^3
• 极化性: 40.094563 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 0.59
• LOG S: -1.09
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5