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

• ChemBase编号: 400225
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCC(CC1)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: CC1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C21H30N4O2/c1-15-8-10-25(11-9-15)16-6-7-19-18(13-16)20(22-24(19)3)21(26)23(2)14-17-5-4-12-27-17/h4-5,12,15-16H,6-11,13-14H2,1-3H3
• InChIKey: HVAIAIFVCPQUFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N,1-dimethyl-5-(4-methylpiperidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N,1-dimethyl-5-(4-methylpiperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-furylmethyl)-N,1-dimethyl-5-(4-methyl-1-piperidinyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.75

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5749465
• LogD (pH = 7.4): 1.0807277
• Log P: 2.5454295
• 摩尔折射率: 118.0653 cm^3
• 极化性: 40.211906 Å^3
• 极化表面积: 54.51 Å^2