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

• ChemBase编号: 431293
• 分子式: C23H30N4O2S
• 平均质量: 426.5749
• 单一同位素质量: 426.20894722
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c(OC)cccc1)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccccc1OC)C(=O)N1CCSCC1
• InChI: InChI=1S/C23H30N4O2S/c1-3-10-27-20-9-8-18(24-16-17-6-4-5-7-21(17)29-2)15-19(20)22(25-27)23(28)26-11-13-30-14-12-26/h3-7,18,24H,1,8-16H2,2H3
• InChIKey: GNHFSTRITZXCQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-(2-methoxybenzyl)-3-(4-thiomorpholinylcarbonyl)-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): -0.10269243
• LogD (pH = 7.4): 1.4184735
• Log P: 2.899487
• 摩尔折射率: 134.6751 cm^3
• 极化性: 46.917347 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: 2.27
• LOG S: -5.31
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6