N-[(2-methoxyphenyl)methyl]-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 530664
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1c(OC)cccc1)C(=O)N1CCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1ccccc1OC)C(=O)N1CCCC1
• InChI: InChI=1S/C23H32N4O2/c1-3-12-27-20-11-10-18(24-16-17-8-4-5-9-21(17)29-2)15-19(20)22(25-27)23(28)26-13-6-7-14-26/h4-5,8-9,18,24H,3,6-7,10-16H2,1-2H3
• InChIKey: DSQCFDVGPJJYBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2-methoxybenzyl)-1-propyl-3-(1-pyrrolidinylcarbonyl)-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): 0.08914477
• LogD (pH = 7.4): 1.6092132
• Log P: 3.0922062
• 摩尔折射率: 126.9659 cm^3
• 极化性: 44.016373 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -5.25
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4