1-ethyl-N-[(3-methoxyphenyl)methyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 660684
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc(OC)ccc1)C(=O)N1CCCCC1
• Canonical SMILES: COc1cccc(c1)CNC1CCc2c(C1)c(nn2CC)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H32N4O2/c1-3-27-21-11-10-18(24-16-17-8-7-9-19(14-17)29-2)15-20(21)22(25-27)23(28)26-12-5-4-6-13-26/h7-9,14,18,24H,3-6,10-13,15-16H2,1-2H3
• InChIKey: RJBDIBQSVHMHOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(3-methoxyphenyl)methyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[(3-methoxyphenyl)methyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-(3-methoxybenzyl)-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.121005595
• LogD (pH = 7.4): 1.131366
• Log P: 3.0142524
• 摩尔折射率: 127.0429 cm^3
• 极化性: 44.016174 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -4.99
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4