3-(4-chloro-1H-pyrazol-1-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]propanamide

• ChemBase编号: 528634
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: N1(C(CN(C(=O)CCn2ncc(c2)Cl)C)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)CCn1ncc(c1)Cl)C
• InChI: InChI=1S/C18H23ClN4O/c1-21-11-15-6-4-3-5-14(15)9-17(21)13-22(2)18(24)7-8-23-12-16(19)10-20-23/h3-6,10,12,17H,7-9,11,13H2,1-2H3
• InChIKey: XIKPGIKTOBKEPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.1293839
• LogD (pH = 7.4): 1.613572
• Log P: 2.2033293
• 摩尔折射率: 107.7773 cm^3
• 极化性: 37.203346 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.75
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5