7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-2-(3-methyl-1H-pyrazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 652370
• 分子式: C20H26N4O4S
• 平均质量: 418.50984
• 单一同位素质量: 418.16747633
• SMILES: S(=O)(=O)(N1C(COC)CCC1)c1cc2CN(C(=O)c3[nH]nc(c3)C)CCc2cc1
• Canonical SMILES: COCC1CCCN1S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C20H26N4O4S/c1-14-10-19(22-21-14)20(25)23-9-7-15-5-6-18(11-16(15)12-23)29(26,27)24-8-3-4-17(24)13-28-2/h5-6,10-11,17H,3-4,7-9,12-13H2,1-2H3,(H,21,22)
• InChIKey: JQAGVLAKYKEONW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-2-(3-methyl-1H-pyrazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 7-[2-(methoxymethyl)pyrrolidin-1-ylsulfonyl]-2-(5-methyl-2H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline
• 别名: 7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-2-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 9.84231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86294454
• LogD (pH = 7.4): 0.8615977
• Log P: 0.86312705
• 摩尔折射率: 111.2144 cm^3
• 极化性: 42.469116 Å^3
• 极化表面积: 95.6 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: 5
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.54
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 4