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

• ChemBase编号: 526610
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1occc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1ccco1)C)N1CCCCC1
• InChI: InChI=1S/C19H26N4O2/c1-22-17-8-7-14(20-13-15-6-5-11-25-15)12-16(17)18(21-22)19(24)23-9-3-2-4-10-23/h5-6,11,14,20H,2-4,7-10,12-13H2,1H3
• InChIKey: PHKOFBSYGIVDNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(furan-2-ylmethyl)-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2-furylmethyl)-1-methyl-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: 1
• LogD (pH = 5.5): -0.7283476
• LogD (pH = 7.4): 0.999144
• Log P: 1.8753625
• 摩尔折射率: 108.222 cm^3
• 极化性: 36.535828 Å^3
• 极化表面积: 63.3 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: 1
• Log P: 1.04
• LOG S: -3.94
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4