N-(1-{[ethyl(oxolan-2-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 492379
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1(ncc(c1)NC(=O)c1ncccc1)CC(=O)N(CC1OCCC1)CC
• Canonical SMILES: CCN(C(=O)Cn1ncc(c1)NC(=O)c1ccccn1)CC1CCCO1
• InChI: InChI=1S/C18H23N5O3/c1-2-22(12-15-6-5-9-26-15)17(24)13-23-11-14(10-20-23)21-18(25)16-7-3-4-8-19-16/h3-4,7-8,10-11,15H,2,5-6,9,12-13H2,1H3,(H,21,25)
• InChIKey: BCEIICNPELOBLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[ethyl(oxolan-2-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-(1-{[ethyl(oxolan-2-ylmethyl)carbamoyl]methyl}pyrazol-4-yl)pyridine-2-carboxamide
• 别名: N-(1-{2-[ethyl(tetrahydro-2-furanylmethyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.113211
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5549375
• LogD (pH = 7.4): 0.55495733
• Log P: 0.5549584
• 摩尔折射率: 108.6695 cm^3
• 极化性: 36.643974 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.37
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6