2-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 558381
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)N2C(Cc3c(C2)cccc3)C(=O)N)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1Cc2ccccc2CC1C(=O)N)C)C
• InChI: InChI=1S/C19H24N4O2/c1-12(2)8-15-10-17(22(3)21-15)19(25)23-11-14-7-5-4-6-13(14)9-16(23)18(20)24/h4-7,10,12,16H,8-9,11H2,1-3H3,(H2,20,24)
• InChIKey: XBHFNKDIYOGFFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.49996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8298695
• LogD (pH = 7.4): 1.8299508
• Log P: 1.8299518
• 摩尔折射率: 107.653 cm^3
• 极化性: 36.46527 Å^3
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.55
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 4