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

• ChemBase编号: 692906
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(C(=O)N(CC2N(Cc3c(C2)cccc3)C)C)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C19H26N4O/c1-4-7-16-11-18(21-20-16)19(24)23(3)13-17-10-14-8-5-6-9-15(14)12-22(17)2/h5-6,8-9,11,17H,4,7,10,12-13H2,1-3H3,(H,20,21)
• InChIKey: MNNYPHPSIXLBKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.774572
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.51507455
• LogD (pH = 7.4): 2.1922905
• Log P: 2.6146712
• 摩尔折射率: 97.9256 cm^3
• 极化性: 36.857105 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.08
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5