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

• ChemBase编号: 615636
• 分子式: C17H23N9O
• 平均质量: 369.42422
• 单一同位素质量: 369.2025564
• SMILES: c1(n(c(nn1)C1CN(C(=O)CCn2ncnc2)CCC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cccn1)CCn1ncnc1
• InChI: InChI=1S/C17H23N9O/c1-23-15(11-25-8-3-6-19-25)21-22-17(23)14-4-2-7-24(10-14)16(27)5-9-26-13-18-12-20-26/h3,6,8,12-14H,2,4-5,7,9-11H2,1H3
• InChIKey: LQMPDVDTMSLMQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0116066
• LogD (pH = 7.4): -1.0110865
• Log P: -1.0110798
• 摩尔折射率: 123.5287 cm^3
• 极化性: 36.997406 Å^3
• 极化表面积: 99.55 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: 6
• 质子供体: 0
• Log P: -0.99
• LOG S: -2.36
• 极化表面积: 99.55 Å^2
• 可自由旋转的化学键: 6