N-(furan-2-ylmethyl)-3-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]propanamide

• ChemBase编号: 863152
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(n[nH]c2c1CCCC2)CN(CCC(=O)NCc1occc1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCC2)CCC(=O)NCc1ccco1
• InChI: InChI=1S/C17H24N4O2/c1-21(9-8-17(22)18-11-13-5-4-10-23-13)12-16-14-6-2-3-7-15(14)19-20-16/h4-5,10H,2-3,6-9,11-12H2,1H3,(H,18,22)(H,19,20)
• InChIKey: BRMPGXKAFOJMSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-3-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]propanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-3-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]propanamide
• 别名: N-(2-furylmethyl)-3-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 13.67408
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.50765264
• LogD (pH = 7.4): 1.1076334
• Log P: 1.4330956
• 摩尔折射率: 89.786 cm^3
• 极化性: 33.863724 Å^3
• 极化表面积: 74.16 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: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -2.98
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 7