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

• ChemBase编号: 753815
• 分子式: C29H41N5O2
• 平均质量: 491.66814
• 单一同位素质量: 491.32602558
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(C2C3CC4CC2CC(C3)C4)CC1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)N1CCN(CC1)C1C2CC3CC1CC(C2)C3)C)Cc1ccco1
• InChI: InChI=1S/C29H41N5O2/c1-31(18-24-4-3-11-36-24)29(35)27-25-17-23(5-6-26(25)32(2)30-27)33-7-9-34(10-8-33)28-21-13-19-12-20(15-21)16-22(28)14-19/h3-4,11,19-23,28H,5-10,12-18H2,1-2H3
• InChIKey: VDRNWKLPPWPURL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(adamantan-2-yl)piperazin-1-yl]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[4-(adamantan-2-yl)piperazin-1-yl]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[4-(2-adamantyl)-1-piperazinyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.012452178
• LogD (pH = 7.4): 1.0243309
• Log P: 3.4309664
• 摩尔折射率: 152.875 cm^3
• 极化性: 54.28099 Å^3
• 极化表面积: 57.75 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: 6
• 质子供体: 0
• Log P: 2.26
• LOG S: -4.06
• 极化表面积: 57.75 Å^2
• 可自由旋转的化学键: 5