3-(1-methyl-1H-pyrrol-2-yl)-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 547515
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H25N5O/c1-25-12-5-10-20(25)17-15-18(24-23-17)21(27)22-11-6-14-26-13-4-8-16-7-2-3-9-19(16)26/h2-3,5,7,9-10,12,15H,4,6,8,11,13-14H2,1H3,(H,22,27)(H,23,24)
• InChIKey: PDGDDZBISMYAOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[3-(3,4-dihydro-1(2H)-quinolinyl)propyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.377676
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6911986
• LogD (pH = 7.4): 2.972932
• Log P: 2.9825659
• 摩尔折射率: 109.1888 cm^3
• 极化性: 41.374084 Å^3
• 极化表面积: 65.95 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.81
• 极化表面积: 65.95 Å^2