N-(2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1,2,3,4-tetrahydroisoquinolin-7-yl)pyridine-2-carboxamide

• ChemBase编号: 503355
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2
• Canonical SMILES: O=C(c1ccccn1)Nc1ccc2c(c1)CN(CC2)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C22H21N5O2/c28-21(19-5-1-2-10-23-19)24-16-8-7-14-9-11-27(13-15(14)12-16)22(29)20-17-4-3-6-18(17)25-26-20/h1-2,5,7-8,10,12H,3-4,6,9,11,13H2,(H,24,28)(H,25,26)
• InChIKey: IZGVTXVUNCKFIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1,2,3,4-tetrahydroisoquinolin-7-yl)pyridine-2-carboxamide
• IUPAC传统名: N-(2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3,4-dihydro-1H-isoquinolin-7-yl)pyridine-2-carboxamide
• 别名: N-[2-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.651043
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.757468
• LogD (pH = 7.4): 2.7574737
• Log P: 2.757476
• 摩尔折射率: 112.0847 cm^3
• 极化性: 40.72887 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.47
• LOG S: -6.04
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3