N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase编号: 564790
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1c(n(nc1C)CCCNC(=O)C(N1Cc2c(CC1)cccc2)C)C
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C19H27N5O/c1-14(23-12-9-17-7-4-5-8-18(17)13-23)19(25)20-10-6-11-24-16(3)21-15(2)22-24/h4-5,7-8,14H,6,9-13H2,1-3H3,(H,20,25)
• InChIKey: QUSBBBILTIPJBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]propanamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.414547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18906973
• LogD (pH = 7.4): 1.4122564
• Log P: 1.7171599
• 摩尔折射率: 111.3047 cm^3
• 极化性: 37.870403 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.31
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6