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

• ChemBase编号: 394659
• 分子式: C21H25N7
• 平均质量: 375.4701
• 单一同位素质量: 375.21714384
• SMILES: c1(n(c(nn1)C1CCN(Cc2cc3c([nH]cc3)cc2)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccc2c(c1)cc[nH]2)Cn1cccn1
• InChI: InChI=1S/C21H25N7/c1-26-20(15-28-10-2-8-23-28)24-25-21(26)17-6-11-27(12-7-17)14-16-3-4-19-18(13-16)5-9-22-19/h2-5,8-10,13,17,22H,6-7,11-12,14-15H2,1H3
• InChIKey: ZCADKTROIMTMFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.408476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.356906
• LogD (pH = 7.4): 0.2910968
• Log P: 1.7764255
• 摩尔折射率: 122.8348 cm^3
• 极化性: 42.757732 Å^3
• 极化表面积: 67.56 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.36
• 极化表面积: 67.56 Å^2
• 可自由旋转的化学键: 5