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

• ChemBase编号: 362208
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)CCc2cnccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cncc1)CCc1cccnc1
• InChI: InChI=1S/C20H25N7O/c1-25-18(14-26-11-9-22-15-26)23-24-20(25)17-5-3-10-27(13-17)19(28)7-6-16-4-2-8-21-12-16/h2,4,8-9,11-12,15,17H,3,5-7,10,13-14H2,1H3
• InChIKey: RNJHUZPLFDCRAP-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}-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(pyridin-3-yl)propan-1-one
• 别名: 3-(3-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-oxopropyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.54280853
• LogD (pH = 7.4): 0.012542623
• Log P: 0.074574225
• 摩尔折射率: 107.367 cm^3
• 极化性: 40.114582 Å^3
• 极化表面积: 81.73 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: 0
• Log P: 0.14
• LOG S: -2.1
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6