N,N-dimethyl-5-{2-[1-(propan-2-yl)piperidin-4-yl]acetyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 617314
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(c2c([nH]n1)CCN(C2)C(=O)CC1CCN(CC1)C(C)C)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(=O)N(C)C)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H31N5O2/c1-13(2)23-8-5-14(6-9-23)11-17(25)24-10-7-16-15(12-24)18(21-20-16)19(26)22(3)4/h13-14H,5-12H2,1-4H3,(H,20,21)
• InChIKey: YNPGRFLHPWLPRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{2-[1-(propan-2-yl)piperidin-4-yl]acetyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[2-(1-isopropylpiperidin-4-yl)acetyl]-N,N-dimethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(1-isopropyl-4-piperidinyl)acetyl]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.35987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0252047
• LogD (pH = 7.4): -1.6153042
• Log P: 0.05980887
• 摩尔折射率: 103.8254 cm^3
• 极化性: 38.889828 Å^3
• 极化表面积: 72.54 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: 4
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.7
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 4