1-ethyl-N-(furan-3-ylmethyl)-N-methyl-5-{[(6-methylpyridin-2-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 854688
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1nc(ccc1)C)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cccc(n1)C)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C23H29N5O2/c1-4-28-21-9-8-18(24-13-19-7-5-6-16(2)25-19)12-20(21)22(26-28)23(29)27(3)14-17-10-11-30-15-17/h5-7,10-11,15,18,24H,4,8-9,12-14H2,1-3H3
• InChIKey: SEMUZZJQSFERRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(furan-3-ylmethyl)-N-methyl-5-{[(6-methylpyridin-2-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-(furan-3-ylmethyl)-N-methyl-5-{[(6-methylpyridin-2-yl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-ethyl-N-(3-furylmethyl)-N-methyl-5-{[(6-methyl-2-pyridinyl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47460085
• LogD (pH = 7.4): 1.2451098
• Log P: 2.1814458
• 摩尔折射率: 127.4761 cm^3
• 极化性: 44.030205 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.57
• LOG S: -4.33
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6