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

• ChemBase编号: 779946
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc(OC)ccc1)C(=O)N1CCCCC1
• Canonical SMILES: COc1cccc(c1)CNC1CCc2c(C1)c(nn2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H30N4O2/c1-25-20-10-9-17(23-15-16-7-6-8-18(13-16)28-2)14-19(20)21(24-25)22(27)26-11-4-3-5-12-26/h6-8,13,17,23H,3-5,9-12,14-15H2,1-2H3
• InChIKey: GWQKPVLHIRPUHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(3-methoxybenzyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.478173
• LogD (pH = 7.4): 0.7729986
• Log P: 2.6574445
• 摩尔折射率: 122.2943 cm^3
• 极化性: 42.175335 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -4.72
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4