1-cyclopropyl-N-[2-(3-methylthiophen-2-yl)ethyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 706983
• 分子式: C15H18N2OS
• 平均质量: 274.38122
• 单一同位素质量: 274.11398421
• SMILES: n1(c(C(=O)NCCc2c(ccs2)C)ccc1)C1CC1
• Canonical SMILES: O=C(c1cccn1C1CC1)NCCc1sccc1C
• InChI: InChI=1S/C15H18N2OS/c1-11-7-10-19-14(11)6-8-16-15(18)13-3-2-9-17(13)12-4-5-12/h2-3,7,9-10,12H,4-6,8H2,1H3,(H,16,18)
• InChIKey: XPQLIRCBIYMCFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[2-(3-methylthiophen-2-yl)ethyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[2-(3-methylthiophen-2-yl)ethyl]pyrrole-2-carboxamide
• 别名: 1-cyclopropyl-N-[2-(3-methyl-2-thienyl)ethyl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.723362
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.176125
• LogD (pH = 7.4): 3.176125
• Log P: 3.176125
• 摩尔折射率: 78.1864 cm^3
• 极化性: 29.276012 Å^3
• 极化表面积: 34.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.82
• 极化表面积: 34.03 Å^2
• 可自由旋转的化学键: 5