N-cyclopentyl-1-(2-methylpropyl)-5-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 776630
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c12c(nn(c1CCN(C2)CC=C)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: C=CCN1CCc2c(C1)c(nn2CC(C)C)C(=O)NC1CCCC1
• InChI: InChI=1S/C19H30N4O/c1-4-10-22-11-9-17-16(13-22)18(21-23(17)12-14(2)3)19(24)20-15-7-5-6-8-15/h4,14-15H,1,5-13H2,2-3H3,(H,20,24)
• InChIKey: MNGBLPHRLXJNRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-(2-methylpropyl)-5-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-(2-methylpropyl)-5-(prop-2-en-1-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-allyl-N-cyclopentyl-1-isobutyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.221279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.617682
• LogD (pH = 7.4): 2.781133
• Log P: 2.8641124
• 摩尔折射率: 109.7248 cm^3
• 极化性: 37.26431 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.06
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5