N-{[1-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-3-yl]methyl}furan-2-carboxamide

• ChemBase编号: 510572
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: O=C(c1n(C)nc2c1CCCC2)N1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C20H26N4O3/c1-23-18(15-7-2-3-8-16(15)22-23)20(26)24-10-4-6-14(13-24)12-21-19(25)17-9-5-11-27-17/h5,9,11,14H,2-4,6-8,10,12-13H2,1H3,(H,21,25)
• InChIKey: KZNBDTNEGUHNQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidin-3-yl]methyl}furan-2-carboxamide
• 别名: N-({1-[(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-3-piperidinyl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.0257635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3917974
• LogD (pH = 7.4): 1.3918715
• Log P: 1.3918725
• 摩尔折射率: 113.3753 cm^3
• 极化性: 37.892445 Å^3
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -5.2
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4