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

• ChemBase编号: 607535
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)Cc2cnccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cncc1)Cc1cccnc1
• InChI: InChI=1S/C19H23N7O/c1-24-17(13-25-9-7-21-14-25)22-23-19(24)16-5-3-8-26(12-16)18(27)10-15-4-2-6-20-11-15/h2,4,6-7,9,11,14,16H,3,5,8,10,12-13H2,1H3
• InChIKey: OOZAHFSDTSZXIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(pyridin-3-yl)ethanone
• 别名: 3-(2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-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): -0.9764995
• LogD (pH = 7.4): -0.4318507
• Log P: -0.36999443
• 摩尔折射率: 102.766 cm^3
• 极化性: 38.27656 Å^3
• 极化表面积: 81.73 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: -0.38
• LOG S: -1.55
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5