N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 483789
• 分子式: C21H21ClN4O
• 平均质量: 380.87064
• 单一同位素质量: 380.14038899
• SMILES: N1(C(C(=O)NCc2c(n[nH]c2)c2ccc(cc2)Cl)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C21H21ClN4O/c1-26-13-16-5-3-2-4-15(16)10-19(26)21(27)23-11-17-12-24-25-20(17)14-6-8-18(22)9-7-14/h2-9,12,19H,10-11,13H2,1H3,(H,23,27)(H,24,25)
• InChIKey: BLUHWGKWHZEEBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.233838
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1622608
• LogD (pH = 7.4): 3.5642776
• Log P: 3.7269816
• 摩尔折射率: 108.3281 cm^3
• 极化性: 42.59608 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.57
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4