(isoquinolin-5-ylmethyl)({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 607011
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: n1(c(c(cn1)C(NCc1c2c(cncc2)ccc1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1cccc2c1ccnc2)C
• InChI: InChI=1S/C23H24N4O/c1-16(25-14-19-6-4-5-18-13-24-12-11-22(18)19)23-15-26-27(17(23)2)20-7-9-21(28-3)10-8-20/h4-13,15-16,25H,14H2,1-3H3
• InChIKey: VCVWDVOYQVEBOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: (isoquinolin-5-ylmethyl)({1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: (5-isoquinolinylmethyl){1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4864297
• LogD (pH = 7.4): 2.1017058
• Log P: 3.5721557
• 摩尔折射率: 112.6053 cm^3
• 极化性: 45.02415 Å^3
• 极化表面积: 51.97 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: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.74
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 5