3-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-1H-pyrazol-5-amine

• ChemBase编号: 600288
• 分子式: C17H23N9O
• 平均质量: 369.42422
• 单一同位素质量: 369.2025564
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2cc([nH]n2)N)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1n[nH]c(c1)N)Cn1cccn1
• InChI: InChI=1S/C17H23N9O/c1-2-26-15(11-25-7-3-6-19-25)22-23-16(26)12-4-8-24(9-5-12)17(27)13-10-14(18)21-20-13/h3,6-7,10,12H,2,4-5,8-9,11H2,1H3,(H3,18,20,21)
• InChIKey: SUGHMPROBSNAPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.667718
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.65888304
• LogD (pH = 7.4): -0.65876657
• Log P: -0.6585335
• 摩尔折射率: 114.0951 cm^3
• 极化性: 36.967224 Å^3
• 极化表面积: 123.54 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: 2
• Log P: -1.43
• LOG S: -1.98
• 极化表面积: 123.54 Å^2
• 可自由旋转的化学键: 5