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

• ChemBase编号: 522553
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1ccc(cc1)OC)C(=O)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)CNC1CCc2c(C1)c(nn2C)C(=O)N1CCCC1
• InChI: InChI=1S/C21H28N4O2/c1-24-19-10-7-16(22-14-15-5-8-17(27-2)9-6-15)13-18(19)20(23-24)21(26)25-11-3-4-12-25/h5-6,8-9,16,22H,3-4,7,10-14H2,1-2H3
• InChIKey: HTOVOZQVAPKYMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(4-methoxybenzyl)-1-methyl-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): -0.9360442
• LogD (pH = 7.4): 0.2672917
• Log P: 2.2128758
• 摩尔折射率: 117.6933 cm^3
• 极化性: 40.3348 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: 1.23
• LOG S: -4.39
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4