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

• ChemBase编号: 568891
• 分子式: C25H37N5O2
• 平均质量: 439.59358
• 单一同位素质量: 439.29472545
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCC(N2CCCCC2)CC1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)N1CCC(CC1)N1CCCCC1)C)Cc1ccco1
• InChI: InChI=1S/C25H37N5O2/c1-27(18-21-7-6-16-32-21)25(31)24-22-17-20(8-9-23(22)28(2)26-24)30-14-10-19(11-15-30)29-12-4-3-5-13-29/h6-7,16,19-20H,3-5,8-15,17-18H2,1-2H3
• InChIKey: LBMAVOPGWOTYJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N,1-dimethyl-5-[4-(piperidin-1-yl)piperidin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N,1-dimethyl-5-[4-(piperidin-1-yl)piperidin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(1,4'-bipiperidin-1'-yl)-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): -2.4761846
• LogD (pH = 7.4): -0.5064658
• Log P: 2.2852166
• 摩尔折射率: 138.9678 cm^3
• 极化性: 48.372753 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: 1.83
• LOG S: -3.35
• 极化表面积: 57.75 Å^2
• 可自由旋转的化学键: 5