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

• ChemBase编号: 726776
• 分子式: C20H23ClN4O2
• 平均质量: 386.87522
• 单一同位素质量: 386.15095368
• SMILES: c1(C(=O)N2CCC(C(=O)N3Cc4c(CC3)cccc4)CC2)n(ncc1Cl)C
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)C1CCN(CC1)C(=O)c1c(Cl)cnn1C
• InChI: InChI=1S/C20H23ClN4O2/c1-23-18(17(21)12-22-23)20(27)24-9-7-15(8-10-24)19(26)25-11-6-14-4-2-3-5-16(14)13-25/h2-5,12,15H,6-11,13H2,1H3
• InChIKey: HEFZHYNTGOMJHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)piperidine-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(4-chloro-2-methylpyrazole-3-carbonyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-({1-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]piperidin-4-yl}carbonyl)-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): 1.7010236
• LogD (pH = 7.4): 1.7010258
• Log P: 1.7010258
• 摩尔折射率: 116.4352 cm^3
• 极化性: 39.601227 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.33
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2