2-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-N-cyclopropylpyridine-3-carboxamide

• ChemBase编号: 454626
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12c(n[nH]c2CCN(c2c(C(=O)NC3CC3)cccn2)C1)C1CCC1
• Canonical SMILES: O=C(c1cccnc1N1CCc2c(C1)c(n[nH]2)C1CCC1)NC1CC1
• InChI: InChI=1S/C19H23N5O/c25-19(21-13-6-7-13)14-5-2-9-20-18(14)24-10-8-16-15(11-24)17(23-22-16)12-3-1-4-12/h2,5,9,12-13H,1,3-4,6-8,10-11H2,(H,21,25)(H,22,23)
• InChIKey: XCFWPNMGYRAWPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-N-cyclopropylpyridine-3-carboxamide
• IUPAC传统名: 2-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-N-cyclopropylpyridine-3-carboxamide
• 别名: 2-(3-cyclobutyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-N-cyclopropylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.155232
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9805127
• LogD (pH = 7.4): 2.111563
• Log P: 2.1135361
• 摩尔折射率: 98.0187 cm^3
• 极化性: 35.881615 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.69
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4