4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]butanamide

• ChemBase编号: 731114
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1n(c(cc1C)C)CCCC(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)CCCn1nc(cc1C)C)C
• InChI: InChI=1S/C21H30N4O/c1-16-12-17(2)25(22-16)11-7-10-21(26)24(4)15-20-13-18-8-5-6-9-19(18)14-23(20)3/h5-6,8-9,12,20H,7,10-11,13-15H2,1-4H3
• InChIKey: JYXRTSWXDJLHKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]butanamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]butanamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.11688299
• LogD (pH = 7.4): 1.6290812
• Log P: 2.2188773
• 摩尔折射率: 117.4687 cm^3
• 极化性: 40.67593 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.55
• LOG S: -3.96
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6