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

• ChemBase编号: 492490
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(C(=O)NCc2c(N3Cc4c(CC3)cccc4)nccc2)c(n[nH]c1)C
• Canonical SMILES: O=C(c1c[nH]nc1C)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H21N5O/c1-14-18(12-23-24-14)20(26)22-11-16-7-4-9-21-19(16)25-10-8-15-5-2-3-6-17(15)13-25/h2-7,9,12H,8,10-11,13H2,1H3,(H,22,26)(H,23,24)
• InChIKey: OZCQNCHDLAXEEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-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}-3-methyl-1H-pyrazole-4-carboxamide
• 别名: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-3-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.844682
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7944148
• LogD (pH = 7.4): 2.4348927
• Log P: 2.45678
• 摩尔折射率: 103.432 cm^3
• 极化性: 37.71764 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -5.58
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4