1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 381905
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(c2n(c(nn2)Cn2cncc2)C)CCC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1)C
• InChI: InChI=1S/C18H24N8O/c1-13-9-15(24(3)22-13)18(27)26-7-4-5-14(10-26)17-21-20-16(23(17)2)11-25-8-6-19-12-25/h6,8-9,12,14H,4-5,7,10-11H2,1-3H3
• InChIKey: BMJJRWDOQUDZSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(2,5-dimethylpyrazole-3-carbonyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1788474
• LogD (pH = 7.4): -0.71396697
• Log P: -0.65325606
• 摩尔折射率: 114.2439 cm^3
• 极化性: 37.493958 Å^3
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.68
• LOG S: -1.76
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 4