3-(1-methyl-1H-pyrrol-2-yl)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 581767
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1C1CCN(C1)CCNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C22H27N5O/c1-16-6-3-4-7-18(16)17-9-12-27(15-17)13-10-23-22(28)20-14-19(24-25-20)21-8-5-11-26(21)2/h3-8,11,14,17H,9-10,12-13,15H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: GBAJAMKIQWFXBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{2-[3-(2-methylphenyl)-1-pyrrolidinyl]ethyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.417686
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.18243597
• LogD (pH = 7.4): 1.9441886
• Log P: 2.72526
• 摩尔折射率: 113.0631 cm^3
• 极化性: 43.5333 Å^3
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.31
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 6