3-(3-methoxyphenyl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 560012
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C23H26N4O2/c1-26-14-18-8-5-4-7-16(18)11-19(26)15-27(2)23(28)22-13-21(24-25-22)17-9-6-10-20(12-17)29-3/h4-10,12-13,19H,11,14-15H2,1-3H3,(H,24,25)
• InChIKey: GXZLBPWBHGBRPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(3-methoxyphenyl)-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.342308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1287915
• LogD (pH = 7.4): 2.7976615
• Log P: 3.049541
• 摩尔折射率: 115.3336 cm^3
• 极化性: 44.898106 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.67
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5