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

• ChemBase编号: 531830
• 分子式: C21H23N7O
• 平均质量: 389.45362
• 单一同位素质量: 389.19640839
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2[nH]c3c(c2)cccc3)CC1)C)Cn1nccc1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C21H23N7O/c1-26-19(14-28-10-4-9-22-28)24-25-20(26)15-7-11-27(12-8-15)21(29)18-13-16-5-2-3-6-17(16)23-18/h2-6,9-10,13,15,23H,7-8,11-12,14H2,1H3
• InChIKey: AYPWAZGCLHDLPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.330121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0527322
• LogD (pH = 7.4): 1.0530142
• Log P: 1.0530223
• 摩尔折射率: 123.0414 cm^3
• 极化性: 42.300335 Å^3
• 极化表面积: 84.63 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: 4
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.35
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 4