2-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 427581
• 分子式: C15H18ClN3O
• 平均质量: 291.77592
• 单一同位素质量: 291.11383989
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1Cc2c(cc(cc2)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)CCN(C2)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C15H18ClN3O/c1-10-15(16)14(18-17-10)9-19-6-5-11-7-13(20-2)4-3-12(11)8-19/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,18)
• InChIKey: CICALDILFLTKTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline
• 别名: 2-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 13.743108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.665883
• LogD (pH = 7.4): 2.2194219
• Log P: 2.480933
• 摩尔折射率: 81.9473 cm^3
• 极化性: 30.993292 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 2.92
• LOG S: -2.81
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3