4-chloro-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 345277
• 分子式: C15H17ClN6
• 平均质量: 316.78868
• 单一同位素质量: 316.12032225
• SMILES: n12c(nnc1CCCCC2)CNc1nc2c(c(c1)Cl)cc[nH]2
• Canonical SMILES: Clc1cc(NCc2nnc3n2CCCCC3)nc2c1cc[nH]2
• InChI: InChI=1S/C15H17ClN6/c16-11-8-12(19-15-10(11)5-6-17-15)18-9-14-21-20-13-4-2-1-3-7-22(13)14/h5-6,8H,1-4,7,9H2,(H2,17,18,19)
• InChIKey: OFJVZRXIFVNNLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-chloro-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-chloro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.4152775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0053964
• LogD (pH = 7.4): 2.0737286
• Log P: 2.0746768
• 摩尔折射率: 88.7976 cm^3
• 极化性: 32.69649 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.73
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 3