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

• ChemBase编号: 620139
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)CC=C)C(=O)N(C)C
• Canonical SMILES: C=CCN1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C19H24N4O/c1-4-11-22-12-10-17-16(14-22)18(19(24)21(2)3)20-23(17)13-15-8-6-5-7-9-15/h4-9H,1,10-14H2,2-3H3
• InChIKey: SBRHSHQIALVKOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0148253
• LogD (pH = 7.4): 2.1387768
• Log P: 2.2132566
• 摩尔折射率: 109.0767 cm^3
• 极化性: 36.538784 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.67
• LOG S: -2.71
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5