1-methyl-3-(2-methylpropyl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 760890
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCC(c1ccccn1)N1CCOCC1)C)C
• InChI: InChI=1S/C20H29N5O2/c1-15(2)12-16-13-18(24(3)23-16)20(26)22-14-19(17-6-4-5-7-21-17)25-8-10-27-11-9-25/h4-7,13,15,19H,8-12,14H2,1-3H3,(H,22,26)
• InChIKey: HMNHCVJARXDKPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-(2-methylpropyl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-[2-(4-morpholinyl)-2-(2-pyridinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.415906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4923038
• LogD (pH = 7.4): 1.5583783
• Log P: 1.55929
• 摩尔折射率: 115.9544 cm^3
• 极化性: 40.26138 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: -0.38
• LOG S: -1.59
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7