5-methyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 576942
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C19H26N6O/c1-24-9-7-17-16(13-24)18(23-22-17)19(26)21-14-5-10-25(11-6-14)12-15-4-2-3-8-20-15/h2-4,8,14H,5-7,9-13H2,1H3,(H,21,26)(H,22,23)
• InChIKey: ZIFQPFDVRSUHIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.014639
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2262547
• LogD (pH = 7.4): -0.34712705
• Log P: -0.11419011
• 摩尔折射率: 102.5733 cm^3
• 极化性: 38.602074 Å^3
• 极化表面积: 77.15 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: 5
• 质子供体: 2
• Log P: -1.66
• LOG S: -0.38
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4