N-[(5-methylfuran-2-yl)methyl]-2-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 766893
• 分子式: C19H21N5O4S
• 平均质量: 415.46614
• 单一同位素质量: 415.13142518
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)Cn3ncnc3)CCc2cc1)NCc1oc(cc1)C
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)NCc1ccc(o1)C)Cn1cncn1
• InChI: InChI=1S/C19H21N5O4S/c1-14-2-4-17(28-14)9-22-29(26,27)18-5-3-15-6-7-23(10-16(15)8-18)19(25)11-24-13-20-12-21-24/h2-5,8,12-13,22H,6-7,9-11H2,1H3
• InChIKey: ZHKRYQPNGNYFRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-2-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-[(5-methyl-2-furyl)methyl]-2-(1H-1,2,4-triazol-1-ylacetyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.094379
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4111142
• LogD (pH = 7.4): 0.4105492
• Log P: 0.4113286
• 摩尔折射率: 118.9657 cm^3
• 极化性: 40.95778 Å^3
• 极化表面积: 110.33 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: 6
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.98
• 极化表面积: 110.33 Å^2
• 可自由旋转的化学键: 5