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

• ChemBase编号: 329350
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1[nH]c(c(c1CCC(=O)NCC(N1Cc2c(CC1)cccc2)(C)C)C)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCC(N1CCc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C21H30N4O/c1-15-16(2)23-24-19(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: ZVNDMTNTUIRVDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-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-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-methylpropyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.499372
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.12610798
• LogD (pH = 7.4): 1.8981347
• Log P: 2.8435366
• 摩尔折射率: 107.1383 cm^3
• 极化性: 40.600727 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