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

• ChemBase编号: 410581
• 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)NCc1cc(OC)ccc1)C(=O)N1CCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1cccc(c1)OC)C(=O)N1CCCC1
• InChI: InChI=1S/C23H32N4O2/c1-3-11-27-21-10-9-18(24-16-17-7-6-8-19(14-17)29-2)15-20(21)22(25-27)23(28)26-12-4-5-13-26/h6-8,14,18,24H,3-5,9-13,15-16H2,1-2H3
• InChIKey: VMSCTVIBIRZUBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(3-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): -0.043022968
• LogD (pH = 7.4): 1.2094449
• Log P: 3.0922062
• 摩尔折射率: 126.9659 cm^3
• 极化性: 44.016163 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: -5.06
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4