1-(cyclopropylmethyl)-N-ethyl-5-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 788423
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c12c(nn(c1CCN(C2)Cc1cnccc1)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)Cc1cccnc1)CC1CC1
• InChI: InChI=1S/C19H25N5O/c1-2-21-19(25)18-16-13-23(11-15-4-3-8-20-10-15)9-7-17(16)24(22-18)12-14-5-6-14/h3-4,8,10,14H,2,5-7,9,11-13H2,1H3,(H,21,25)
• InChIKey: HEBBVGYPLORUOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-ethyl-5-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-ethyl-5-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-ethyl-5-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.118092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.016178137
• LogD (pH = 7.4): 1.1095762
• Log P: 1.1780434
• 摩尔折射率: 109.551 cm^3
• 极化性: 36.992897 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -3.75
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5