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

• ChemBase编号: 654452
• 分子式: C18H18ClN3OS
• 平均质量: 359.87302
• 单一同位素质量: 359.08591089
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)C(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)Cl)CCc1scnc1C
• InChI: InChI=1S/C18H18ClN3OS/c1-11-16(24-10-20-11)5-6-17(23)22-8-7-15-13(9-22)12-3-2-4-14(19)18(12)21-15/h2-4,10,21H,5-9H2,1H3
• InChIKey: VZTHKTBTGHVNSJ-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-1,3-thiazol-5-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-1,3-thiazol-5-yl)propan-1-one
• 别名: 6-chloro-2-[3-(4-methyl-1,3-thiazol-5-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: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7767093
• LogD (pH = 7.4): 2.7770383
• Log P: 2.7770426
• 摩尔折射率: 97.1216 cm^3
• 极化性: 38.06235 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.85
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3