3-(azepane-1-carbonyl)-N-methyl-1-(prop-2-en-1-yl)-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 762796
• 分子式: C23H32N4OS
• 平均质量: 412.59138
• 单一同位素质量: 412.22968266
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1cscc1)C)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1cscc1)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H32N4OS/c1-3-11-27-21-9-8-19(25(2)16-18-10-14-29-17-18)15-20(21)22(24-27)23(28)26-12-6-4-5-7-13-26/h3,10,14,17,19H,1,4-9,11-13,15-16H2,2H3
• InChIKey: BOTFIBBLFXUFKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-methyl-1-(prop-2-en-1-yl)-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-methyl-1-(prop-2-en-1-yl)-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(1-azepanylcarbonyl)-N-methyl-N-(3-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0487162
• LogD (pH = 7.4): 2.7134693
• Log P: 4.154424
• 摩尔折射率: 131.9953 cm^3
• 极化性: 45.5115 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.64
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6