7-fluoro-3-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 646564
• 分子式: C18H19FN4OS
• 平均质量: 358.4330632
• 单一同位素质量: 358.12636047
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)cccc2F)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H19FN4OS/c1-11-13-5-4-6-14(19)16(13)22-15(11)17(24)20-9-12-10-25-18(21-12)23-7-2-3-8-23/h4-6,10,22H,2-3,7-9H2,1H3,(H,20,24)
• InChIKey: DEOGKVZRQRAUMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: 7-fluoro-3-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-indole-2-carboxamide
• 别名: 7-fluoro-3-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.863124
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3848991
• LogD (pH = 7.4): 3.3852599
• Log P: 3.3852777
• 摩尔折射率: 96.9964 cm^3
• 极化性: 36.792767 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.32
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4