N,N-dimethyl-5-{[(5-methylfuran-2-yl)methyl]amino}-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 837580
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1oc(cc1)C)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1ccc(o1)C)C(=O)N(C)C)C
• InChI: InChI=1S/C20H30N4O2/c1-13(2)12-24-18-9-7-15(21-11-16-8-6-14(3)26-16)10-17(18)19(22-24)20(25)23(4)5/h6,8,13,15,21H,7,9-12H2,1-5H3
• InChIKey: VLCQZZHOFQBACC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[(5-methylfuran-2-yl)methyl]amino}-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-{[(5-methylfuran-2-yl)methyl]amino}-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-isobutyl-N,N-dimethyl-5-{[(5-methyl-2-furyl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17322332
• LogD (pH = 7.4): 1.5486025
• Log P: 2.4688609
• 摩尔折射率: 114.9739 cm^3
• 极化性: 39.022186 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -4.31
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5