1-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]pyrrolidine

• ChemBase编号: 374464
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(c2c(n(n1)CC)CCN(C2)Cc1cc2c(OCO2)cc1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)Cc1ccc2c(c1)OCO2)C(=O)N1CCCC1
• InChI: InChI=1S/C21H26N4O3/c1-2-25-17-7-10-23(12-15-5-6-18-19(11-15)28-14-27-18)13-16(17)20(22-25)21(26)24-8-3-4-9-24/h5-6,11H,2-4,7-10,12-14H2,1H3
• InChIKey: SMVGHRUIPRBUDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]pyrrolidine
• IUPAC传统名: 1-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]pyrrolidine
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.75313747
• LogD (pH = 7.4): 1.8064202
• Log P: 1.8678455
• 摩尔折射率: 117.9705 cm^3
• 极化性: 40.37177 Å^3
• 极化表面积: 59.83 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: 6
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.75
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 3