N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase编号: 419298
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(Cc2c(CC1)cccc2)C(C(=O)NCC1(CC1)Cn1nccc1)C
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C20H26N4O/c1-16(23-12-7-17-5-2-3-6-18(17)13-23)19(25)21-14-20(8-9-20)15-24-11-4-10-22-24/h2-6,10-11,16H,7-9,12-15H2,1H3,(H,21,25)
• InChIKey: JWNQLLJZFRZTQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}propanamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.474227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5064457
• LogD (pH = 7.4): 2.0002642
• Log P: 2.215502
• 摩尔折射率: 110.0226 cm^3
• 极化性: 38.184902 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.57
• LOG S: -3.86
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6