5-(diethylamino)-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 431471
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(CC)CC)C(=O)N(Cc1occc1)C
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C)CC
• InChI: InChI=1S/C19H28N4O2/c1-5-23(6-2)14-9-10-17-16(12-14)18(20-22(17)4)19(24)21(3)13-15-8-7-11-25-15/h7-8,11,14H,5-6,9-10,12-13H2,1-4H3
• InChIKey: APXZOYSCVPGUMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(diethylamino)-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(diethylamino)-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(diethylamino)-N-(2-furylmethyl)-N,1-dimethyl-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): -1.2447517
• LogD (pH = 7.4): 0.0929752
• Log P: 2.1216602
• 摩尔折射率: 110.8719 cm^3
• 极化性: 37.258694 Å^3
• 极化表面积: 54.51 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: 0
• Log P: 1.6
• LOG S: -2.46
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 3