1-(cyclopropylmethyl)-5-(3-methylfuran-2-carbonyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 455099
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: c12c(nn(c1CCN(C(=O)c1c(cco1)C)C2)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1occc1C)CC1CC1)NCc1ccccn1
• InChI: InChI=1S/C23H25N5O3/c1-15-8-11-31-21(15)23(30)27-10-7-19-18(14-27)20(26-28(19)13-16-5-6-16)22(29)25-12-17-4-2-3-9-24-17/h2-4,8-9,11,16H,5-7,10,12-14H2,1H3,(H,25,29)
• InChIKey: ARUIAONYFDAICQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(3-methylfuran-2-carbonyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(3-methylfuran-2-carbonyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(3-methyl-2-furoyl)-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.839113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5394748
• LogD (pH = 7.4): 1.5572127
• Log P: 1.5574441
• 摩尔折射率: 126.654 cm^3
• 极化性: 42.969 Å^3
• 极化表面积: 93.26 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: 6
• 质子供体: 1
• Log P: 1.37
• LOG S: -6.26
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6