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

• ChemBase编号: 464616
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCCC1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCCC1)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C20H28N4O2/c1-3-24-18-9-8-15(23-10-4-5-11-23)13-17(18)19(21-24)20(25)22(2)14-16-7-6-12-26-16/h6-7,12,15H,3-5,8-11,13-14H2,1-2H3
• InChIKey: BAIIMWTZYPHYPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(furan-2-ylmethyl)-N-methyl-5-(pyrrolidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-(furan-2-ylmethyl)-N-methyl-5-(pyrrolidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-ethyl-N-(2-furylmethyl)-N-methyl-5-(1-pyrrolidinyl)-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): -0.9105324
• LogD (pH = 7.4): 0.7681505
• Log P: 2.1706498
• 摩尔折射率: 113.6643 cm^3
• 极化性: 38.3733 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: 1.81
• LOG S: -3.18
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4