N-[2-(1-{[(1-methyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)pyridin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 549145
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c1(cn(nc1)CC(=O)Nc1n(ncc1)C)c1c(NC(=O)C2CC2)cccn1
• Canonical SMILES: O=C(Nc1ccnn1C)Cn1ncc(c1)c1ncccc1NC(=O)C1CC1
• InChI: InChI=1S/C18H19N7O2/c1-24-15(6-8-20-24)23-16(26)11-25-10-13(9-21-25)17-14(3-2-7-19-17)22-18(27)12-4-5-12/h2-3,6-10,12H,4-5,11H2,1H3,(H,22,27)(H,23,26)
• InChIKey: VYNWTJBTTUVOOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{[(1-methyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)pyridin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[2-(1-{[(2-methylpyrazol-3-yl)carbamoyl]methyl}pyrazol-4-yl)pyridin-3-yl]cyclopropanecarboxamide
• 别名: N-[2-(1-{2-[(1-methyl-1H-pyrazol-5-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)pyridin-3-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.149658
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.66108584
• LogD (pH = 7.4): 0.6634148
• Log P: 0.66345197
• 摩尔折射率: 122.3495 cm^3
• 极化性: 38.090557 Å^3
• 极化表面积: 106.73 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: 5
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.93
• 极化表面积: 106.73 Å^2
• 可自由旋转的化学键: 6