1-ethyl-N-(furan-2-ylmethyl)-N-methyl-5-(piperidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 469197
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCCCC1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCCCC1)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C21H30N4O2/c1-3-25-19-10-9-16(24-11-5-4-6-12-24)14-18(19)20(22-25)21(26)23(2)15-17-8-7-13-27-17/h7-8,13,16H,3-6,9-12,14-15H2,1-2H3
• InChIKey: HOVZUMMHLOZMJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(furan-2-ylmethyl)-N-methyl-5-(piperidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-(furan-2-ylmethyl)-N-methyl-5-(piperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-ethyl-N-(2-furylmethyl)-N-methyl-5-(1-piperidinyl)-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: 0
• LogD (pH = 5.5): -0.3856955
• LogD (pH = 7.4): 1.3294305
• Log P: 2.6152184
• 摩尔折射率: 118.2653 cm^3
• 极化性: 40.21175 Å^3
• 极化表面积: 54.51 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: 0
• Log P: 2.37
• LOG S: -3.61
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4