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

• ChemBase编号: 542623
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c([nH]nc1C)C)CCC(=O)NCC(N1Cc2c(CC1)cccc2)(C)C
• Canonical SMILES: O=C(NCC(N1CCc2c(C1)cccc2)(C)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H30N4O/c1-15-19(16(2)24-23-15)9-10-20(26)22-14-21(3,4)25-12-11-17-7-5-6-8-18(17)13-25/h5-8H,9-14H2,1-4H3,(H,22,26)(H,23,24)
• InChIKey: JGOHCYPJGWYAAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1082115
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.13304694
• LogD (pH = 7.4): 1.6421273
• Log P: 2.5875695
• 摩尔折射率: 107.1124 cm^3
• 极化性: 40.59769 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.77
• LOG S: -4.15
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6