1-ethyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 323807
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(C(=O)NCc2c(N3Cc4c(CC3)cccc4)nccc2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H23N5O/c1-2-26-15-19(13-24-26)21(27)23-12-17-8-5-10-22-20(17)25-11-9-16-6-3-4-7-18(16)14-25/h3-8,10,13,15H,2,9,11-12,14H2,1H3,(H,23,27)
• InChIKey: HEPAHCVHGOBFQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-1-ethylpyrazole-4-carboxamide
• 别名: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-1-ethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.346237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.14372
• LogD (pH = 7.4): 2.784156
• Log P: 2.805894
• 摩尔折射率: 118.8051 cm^3
• 极化性: 39.557903 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -5.8
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4