4-cyano-1-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 584398
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)c1n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)NCCn1c(C)cc2c1cccc2)C
• InChI: InChI=1S/C18H18N4O/c1-13-9-15-5-3-4-6-16(15)22(13)8-7-20-18(23)17-10-14(11-19)12-21(17)2/h3-6,9-10,12H,7-8H2,1-2H3,(H,20,23)
• InChIKey: PBPHGTRCONSIOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-1-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-1-methyl-N-[2-(2-methylindol-1-yl)ethyl]pyrrole-2-carboxamide
• 别名: 4-cyano-1-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.152916
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.45094
• LogD (pH = 7.4): 2.45094
• Log P: 2.45094
• 摩尔折射率: 90.5096 cm^3
• 极化性: 34.715294 Å^3
• 极化表面积: 62.75 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: 1
• Log P: 3.17
• LOG S: -4.41
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 4