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

• ChemBase编号: 394201
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)NC(c1ncccc1C)C1CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccn1)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C19H19N5O/c1-12-5-4-10-21-17(12)18(13-7-8-13)22-19(25)16-11-15(23-24-16)14-6-2-3-9-20-14/h2-6,9-11,13,18H,7-8H2,1H3,(H,22,25)(H,23,24)
• InChIKey: GYWIFVMYAYNHEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.848735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5206454
• LogD (pH = 7.4): 2.5518012
• Log P: 2.5672283
• 摩尔折射率: 94.4953 cm^3
• 极化性: 37.134445 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.76
• LOG S: -0.98
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5