6-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 857439
• 分子式: C17H13ClN6O2
• 平均质量: 368.77712
• 单一同位素质量: 368.07885137
• SMILES: n12c(=O)c(C(=O)N3Cc4c([nH]c5c4cccc5Cl)CC3)c[nH]c1ncn2
• Canonical SMILES: O=C(c1c[nH]c2n(c1=O)ncn2)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C17H13ClN6O2/c18-12-3-1-2-9-11-7-23(5-4-13(11)22-14(9)12)15(25)10-6-19-17-20-8-21-24(17)16(10)26/h1-3,6,8,22H,4-5,7H2,(H,19,20,21)
• InChIKey: VQDGZWNGZZSDGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 6-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 6-[(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 9.94257
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4001101
• LogD (pH = 7.4): 1.3989451
• Log P: 1.4001265
• 摩尔折射率: 97.7123 cm^3
• 极化性: 36.56608 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.11
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 1