methyl 4-{[(3S)-3-(tert-butylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 752121
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c(n[nH]c1)C(=O)OC)CN1[C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1Cc2ccccc2C[C@H]1C(=O)NC(C)(C)C
• InChI: InChI=1S/C20H26N4O3/c1-20(2,3)22-18(25)16-9-13-7-5-6-8-14(13)11-24(16)12-15-10-21-23-17(15)19(26)27-4/h5-8,10,16H,9,11-12H2,1-4H3,(H,21,23)(H,22,25)/t16-/m0/s1
• InChIKey: FUGZPXNWGSSUAZ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(3S)-3-(tert-butylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-{[(3S)-3-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: methyl 4-{[(3S)-3-[(tert-butylamino)carbonyl]-3,4-dihydro-2(1H)-isoquinolinyl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.970184
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0336256
• LogD (pH = 7.4): 2.326593
• Log P: 2.3331482
• 摩尔折射率: 104.218 cm^3
• 极化性: 39.74456 Å^3
• 极化表面积: 87.32 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: 2
• Log P: 1.25
• LOG S: -2.97
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6