N-(furan-2-ylmethyl)-N,1-dimethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 681663
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1occc1)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCCCC1)Cc1ccco1
• InChI: InChI=1S/C20H28N4O2/c1-22(14-16-7-6-12-26-16)15-8-9-18-17(13-15)19(21-23(18)2)20(25)24-10-4-3-5-11-24/h6-7,12,15H,3-5,8-11,13-14H2,1-2H3
• InChIKey: VTWNLCVRRVOTLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N,1-dimethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(furan-2-ylmethyl)-N,1-dimethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2-furylmethyl)-N,1-dimethyl-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6412287
• LogD (pH = 7.4): 1.1046326
• Log P: 2.2584105
• 摩尔折射率: 113.5167 cm^3
• 极化性: 38.373505 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.48
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4