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

• ChemBase编号: 859155
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1cc(OC)ccc1)C)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1cccc(c1)OC)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C25H34N4O2/c1-4-13-29-23-12-11-20(27(2)18-19-9-8-10-21(16-19)31-3)17-22(23)24(26-29)25(30)28-14-6-5-7-15-28/h4,8-10,16,20H,1,5-7,11-15,17-18H2,2-3H3
• InChIKey: KSAPVMHOBIFSEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.183932
• Log P: 3.7717423
• 摩尔折射率: 136.7517 cm^3
• 极化性: 47.538662 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.58115506

Provided by Chembridge

• Log P: 3.03
• LOG S: -4.38
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0