(3S)-N-tert-butyl-2-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 745902
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1([C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2)Cc1oc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C([C@@H]1Cc2ccccc2CN1Cc1ccc(o1)c1cc[nH]n1)NC(C)(C)C
• InChI: InChI=1S/C22H26N4O2/c1-22(2,3)24-21(27)19-12-15-6-4-5-7-16(15)13-26(19)14-17-8-9-20(28-17)18-10-11-23-25-18/h4-11,19H,12-14H2,1-3H3,(H,23,25)(H,24,27)/t19-/m0/s1
• InChIKey: KQHXFNCEQZIKKD-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N-tert-butyl-2-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3S)-N-tert-butyl-2-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: (3S)-N-(tert-butyl)-2-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.200677
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7436054
• LogD (pH = 7.4): 3.037855
• Log P: 3.1571443
• 摩尔折射率: 109.5973 cm^3
• 极化性: 43.140114 Å^3
• 极化表面积: 74.16 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: 2
• Log P: 2.69
• LOG S: -4.26
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5