N-cyclopropyl-1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazine-2-carboxamide

• ChemBase编号: 555323
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1nn(c2c1CCCC2)C)NC1CC1
• InChI: InChI=1S/C17H25N5O2/c1-21-13-5-3-2-4-12(13)15(20-21)17(24)22-9-8-18-10-14(22)16(23)19-11-6-7-11/h11,14,18H,2-10H2,1H3,(H,19,23)
• InChIKey: DFDIMVGAULESLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.07942
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2341787
• LogD (pH = 7.4): 0.1712774
• Log P: 0.3376057
• 摩尔折射率: 101.4903 cm^3
• 极化性: 34.27355 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.4
• LOG S: -1.73
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3