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

• ChemBase编号: 727133
• 分子式: C17H24N10O
• 平均质量: 384.43886
• 单一同位素质量: 384.21345544
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)CCn2nnnc2C)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cncc1)CCn1nnnc1C
• InChI: InChI=1S/C17H24N10O/c1-13-19-22-23-27(13)8-5-16(28)26-7-3-4-14(10-26)17-21-20-15(24(17)2)11-25-9-6-18-12-25/h6,9,12,14H,3-5,7-8,10-11H2,1-2H3
• InChIKey: YKUQFGRLMFDQET-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-(5-methyl-1H-1,2,3,4-tetrazol-1-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-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.0980153
• LogD (pH = 7.4): -1.6332531
• Log P: -1.5725436
• 摩尔折射率: 116.3166 cm^3
• 极化性: 37.935757 Å^3
• 极化表面积: 112.44 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: 7
• 质子供体: 0
• Log P: -1.37
• LOG S: -2.14
• 极化表面积: 112.44 Å^2
• 可自由旋转的化学键: 6