N-[(2-methoxyphenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 786101
• 分子式: C24H33N5O2
• 平均质量: 423.55112
• 单一同位素质量: 423.26342532
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c(OC)cccc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccccc1OC)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C24H33N5O2/c1-4-11-29-21-10-9-19(25-17-18-7-5-6-8-22(18)31-3)16-20(21)23(26-29)24(30)28-14-12-27(2)13-15-28/h4-8,19,25H,1,9-17H2,2-3H3
• InChIKey: FKQLJAICQUXFLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-(2-methoxybenzyl)-3-[(4-methyl-1-piperazinyl)carbonyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8042184
• LogD (pH = 7.4): 0.831791
• Log P: 2.3854477
• 摩尔折射率: 135.3651 cm^3
• 极化性: 47.22345 Å^3
• 极化表面积: 62.63 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: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.66
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6