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

• ChemBase编号: 392334
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N(Cc1c(ccs1)C)C1CC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N(C1CC1)Cc1sccc1C
• InChI: InChI=1S/C17H22N4OS/c1-11-6-8-23-15(11)10-21(12-3-4-12)17(22)16-13-9-20(2)7-5-14(13)18-19-16/h6,8,12H,3-5,7,9-10H2,1-2H3,(H,18,19)
• InChIKey: DDCFDNXZIHXYBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.860216
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6751139
• LogD (pH = 7.4): 2.082618
• Log P: 2.250198
• 摩尔折射率: 93.8403 cm^3
• 极化性: 34.71548 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 0.47
• LOG S: -2.01
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4