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

• ChemBase编号: 820055
• 分子式: C19H26N8O
• 平均质量: 382.46274
• 单一同位素质量: 382.22295749
• SMILES: c1(n(c(nn1)C1CN(C(=O)c2c(n[nH]c2)CCC)CCC1)C)Cn1nccc1
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C19H26N8O/c1-3-6-16-15(11-20-22-16)19(28)26-9-4-7-14(12-26)18-24-23-17(25(18)2)13-27-10-5-8-21-27/h5,8,10-11,14H,3-4,6-7,9,12-13H2,1-2H3,(H,20,22)
• InChIKey: XNEGLQCBLBBNTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.469525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.77039164
• LogD (pH = 7.4): 0.7707831
• Log P: 0.77082527
• 摩尔折射率: 119.4302 cm^3
• 极化性: 39.396957 Å^3
• 极化表面积: 97.52 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: 1
• Log P: 0.53
• LOG S: -2.44
• 极化表面积: 97.52 Å^2
• 可自由旋转的化学键: 6