2-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 474341
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H30N4O/c1-16(2)20-14-21(24(3)23-20)22(27)25-12-9-19(10-13-25)26-11-8-17-6-4-5-7-18(17)15-26/h4-7,14,16,19H,8-13,15H2,1-3H3
• InChIKey: CYULMLJNCAFJKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(5-isopropyl-2-methylpyrazole-3-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.37705407
• LogD (pH = 7.4): 1.2492982
• Log P: 2.7851593
• 摩尔折射率: 120.8769 cm^3
• 极化性: 41.49673 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.47
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3