N-[2-(cyclohex-1-en-1-yl)ethyl]-N-(cyclopropylmethyl)-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 738083
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N(CC1CC1)CCC1=CCCCC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N(CC1CC1)CCC1=CCCCC1
• InChI: InChI=1S/C20H30N4O/c1-23-11-10-18-17(14-23)19(22-21-18)20(25)24(13-16-7-8-16)12-9-15-5-3-2-4-6-15/h5,16H,2-4,6-14H2,1H3,(H,21,22)
• InChIKey: LIQKYEODYZUUMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-(cyclopropylmethyl)-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-(cyclopropylmethyl)-5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-(2-cyclohex-1-en-1-ylethyl)-N-(cyclopropylmethyl)-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.904482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9144951
• LogD (pH = 7.4): 2.322257
• Log P: 2.4897535
• 摩尔折射率: 103.3004 cm^3
• 极化性: 38.45827 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.41
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6