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

• ChemBase编号: 745983
• 分子式: C22H27N7
• 平均质量: 389.49668
• 单一同位素质量: 389.2327939
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2n(c3c(c2)cccc3)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1cc2c(n1C)cccc2)Cn1cncc1
• InChI: InChI=1S/C22H27N7/c1-26-19(12-17-6-3-4-8-20(17)26)14-28-10-5-7-18(13-28)22-25-24-21(27(22)2)15-29-11-9-23-16-29/h3-4,6,8-9,11-12,16,18H,5,7,10,13-15H2,1-2H3
• InChIKey: JQGLOBCNMSJMML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8785768
• LogD (pH = 7.4): 0.24864976
• Log P: 1.7533561
• 摩尔折射率: 116.4031 cm^3
• 极化性: 44.527344 Å^3
• 极化表面积: 56.7 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: 0
• Log P: 1.81
• LOG S: -2.58
• 极化表面积: 56.7 Å^2
• 可自由旋转的化学键: 5