1-cyclopropyl-N-{2-[ethyl(3-methylphenyl)amino]ethyl}-1H-pyrrole-2-carboxamide

• ChemBase编号: 747473
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: n1(c(C(=O)NCCN(c2cc(ccc2)C)CC)ccc1)C1CC1
• Canonical SMILES: CCN(c1cccc(c1)C)CCNC(=O)c1cccn1C1CC1
• InChI: InChI=1S/C19H25N3O/c1-3-21(17-7-4-6-15(2)14-17)13-11-20-19(23)18-8-5-12-22(18)16-9-10-16/h4-8,12,14,16H,3,9-11,13H2,1-2H3,(H,20,23)
• InChIKey: IAPLMSANPYGICJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-{2-[ethyl(3-methylphenyl)amino]ethyl}-1H-pyrrole-2-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-{2-[ethyl(3-methylphenyl)amino]ethyl}pyrrole-2-carboxamide
• 别名: 1-cyclopropyl-N-{2-[ethyl(3-methylphenyl)amino]ethyl}-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.7104645
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3729448
• LogD (pH = 7.4): 3.5145416
• Log P: 3.5166821
• 摩尔折射率: 95.0847 cm^3
• 极化性: 35.45522 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.9
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 7