N,N-dimethyl-5-[1-(propan-2-yl)piperidine-4-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 487378
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(c2CN(C(=O)C3CCN(CC3)C(C)C)CCc2[nH]n1)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(=O)N(C)C)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H29N5O2/c1-12(2)22-8-5-13(6-9-22)17(24)23-10-7-15-14(11-23)16(20-19-15)18(25)21(3)4/h12-13H,5-11H2,1-4H3,(H,19,20)
• InChIKey: GLAJFNVYENHZKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[1-(propan-2-yl)piperidine-4-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(1-isopropylpiperidine-4-carbonyl)-N,N-dimethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(1-isopropyl-4-piperidinyl)carbonyl]-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: 10.360045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2144039
• LogD (pH = 7.4): -1.8057114
• Log P: -0.12912326
• 摩尔折射率: 99.2503 cm^3
• 极化性: 37.053036 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.36
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3