N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 468621
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NC(c1ncccc1C)C1CC1
• Canonical SMILES: CCn1nc(cc1C(=O)NC(c1ncccc1C)C1CC1)C(C)C
• InChI: InChI=1S/C19H26N4O/c1-5-23-16(11-15(22-23)12(2)3)19(24)21-18(14-8-9-14)17-13(4)7-6-10-20-17/h6-7,10-12,14,18H,5,8-9H2,1-4H3,(H,21,24)
• InChIKey: BYAQVAFRFWFCDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-2-ethyl-5-isopropylpyrazole-3-carboxamide
• 别名: N-[cyclopropyl(3-methyl-2-pyridinyl)methyl]-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.372596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.174906
• LogD (pH = 7.4): 3.220732
• Log P: 3.2213511
• 摩尔折射率: 106.0175 cm^3
• 极化性: 36.1167 Å^3
• 极化表面积: 59.81 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: 2.25
• LOG S: -2.2
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6