5-(4-benzylpiperidin-1-yl)-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 346069
• 分子式: C28H35N5O
• 平均质量: 457.6104
• 单一同位素质量: 457.28416077
• SMILES: c12c(nn(c1CCC(C2)N1CCC(Cc2ccccc2)CC1)CC)C(=O)NCc1ccncc1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCC(CC1)Cc1ccccc1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C28H35N5O/c1-2-33-26-9-8-24(32-16-12-22(13-17-32)18-21-6-4-3-5-7-21)19-25(26)27(31-33)28(34)30-20-23-10-14-29-15-11-23/h3-7,10-11,14-15,22,24H,2,8-9,12-13,16-20H2,1H3,(H,30,34)
• InChIKey: MVBFAAJFMPCRBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-benzylpiperidin-1-yl)-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(4-benzylpiperidin-1-yl)-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(4-benzyl-1-piperidinyl)-1-ethyl-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.22305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7389447
• LogD (pH = 7.4): 2.4961367
• Log P: 3.9790149
• 摩尔折射率: 148.0654 cm^3
• 极化性: 51.96579 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 4.32
• LOG S: -6.81
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6