4-{[3-(heptan-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]sulfonyl}morpholine

• ChemBase编号: 570712
• 分子式: C17H30N4O3S
• 平均质量: 370.5101
• 单一同位素质量: 370.20386184
• SMILES: S(=O)(=O)(N1Cc2c(n[nH]c2CC1)C(CCC)CCC)N1CCOCC1
• Canonical SMILES: CCCC(c1n[nH]c2c1CN(CC2)S(=O)(=O)N1CCOCC1)CCC
• InChI: InChI=1S/C17H30N4O3S/c1-3-5-14(6-4-2)17-15-13-21(8-7-16(15)18-19-17)25(22,23)20-9-11-24-12-10-20/h14H,3-13H2,1-2H3,(H,18,19)
• InChIKey: JWMMIUITXIPHPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(heptan-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]sulfonyl}morpholine
• IUPAC传统名: 4-[3-(heptan-4-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylsulfonyl]morpholine
• 别名: 5-(morpholin-4-ylsulfonyl)-3-(1-propylbutyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.362256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5974859
• LogD (pH = 7.4): 1.5979067
• Log P: 1.5979121
• 摩尔折射率: 99.2973 cm^3
• 极化性: 38.936626 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 2.68
• LOG S: -4.19
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5