1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 781041
• 分子式: C20H33N7
• 平均质量: 371.52292
• 单一同位素质量: 371.27974409
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(Cc2c(n(nc2)C)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1cnn(c1C)C)CN1CCCCC1
• InChI: InChI=1S/C20H33N7/c1-16-18(12-21-25(16)3)14-27-11-7-8-17(13-27)20-23-22-19(24(20)2)15-26-9-5-4-6-10-26/h12,17H,4-11,13-15H2,1-3H3
• InChIKey: SJAWAHCNNNGUFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-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): -3.2135177
• LogD (pH = 7.4): -0.15511042
• Log P: 1.100422
• 摩尔折射率: 122.8161 cm^3
• 极化性: 41.56018 Å^3
• 极化表面积: 55.01 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: 1.43
• LOG S: -2.12
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 5