N-(6-methylpyridin-3-yl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperazine-2-carboxamide

• ChemBase编号: 482903
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C1(C(=O)N2C(C(=O)Nc3cnc(cc3)C)CNCC2)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)C1(CC1)Cn1cccn1)Nc1ccc(nc1)C
• InChI: InChI=1S/C19H24N6O2/c1-14-3-4-15(11-21-14)23-17(26)16-12-20-8-10-25(16)18(27)19(5-6-19)13-24-9-2-7-22-24/h2-4,7,9,11,16,20H,5-6,8,10,12-13H2,1H3,(H,23,26)
• InChIKey: CMOCYJQAXHJBAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methylpyridin-3-yl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperazine-2-carboxamide
• IUPAC传统名: N-(6-methylpyridin-3-yl)-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperazine-2-carboxamide
• 别名: N-(6-methyl-3-pyridinyl)-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.283171
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7919362
• LogD (pH = 7.4): -0.27435085
• Log P: -0.10620301
• 摩尔折射率: 111.9315 cm^3
• 极化性: 38.512184 Å^3
• 极化表面积: 92.15 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: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.37
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5