2-(1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 843861
• 分子式: C25H38N4O2
• 平均质量: 426.59482
• 单一同位素质量: 426.29947648
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CC(N2Cc3c(cc(c(c3)OC)OC)CC2)CCC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C1CCCN(C1)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C25H38N4O2/c1-17(2)29-19(4)23(18(3)26-29)16-27-10-7-8-22(15-27)28-11-9-20-12-24(30-5)25(31-6)13-21(20)14-28/h12-13,17,22H,7-11,14-16H2,1-6H3
• InChIKey: XWXSWBOZTINNHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.27104893
• LogD (pH = 7.4): 1.9928423
• Log P: 3.3800452
• 摩尔折射率: 138.4916 cm^3
• 极化性: 48.822285 Å^3
• 极化表面积: 42.76 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: 6
• 质子供体: 0
• Log P: 3.66
• LOG S: -3.48
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 3