1-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 427892
• 分子式: C17H18ClN5O
• 平均质量: 343.81072
• 单一同位素质量: 343.1199879
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)C(=O)CCc1n(cnn1)C
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)Cl)CCc1nncn1C
• InChI: InChI=1S/C17H18ClN5O/c1-22-10-19-21-15(22)5-6-16(24)23-8-7-14-12(9-23)11-3-2-4-13(18)17(11)20-14/h2-4,10,20H,5-9H2,1H3
• InChIKey: ABYUWXFZLMHGMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
• 别名: 6-chloro-2-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 14.427321
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.86463124
• LogD (pH = 7.4): 0.8648029
• Log P: 0.86480516
• 摩尔折射率: 94.8767 cm^3
• 极化性: 36.229885 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 2.13
• LOG S: -3.53
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3