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

• ChemBase编号: 707711
• 分子式: C26H32N4OS
• 平均质量: 448.62348
• 单一同位素质量: 448.22968266
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1sc2c(c1)cccc2)C)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1cc2c(s1)cccc2)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C26H32N4OS/c1-3-13-30-23-12-11-20(28(2)18-21-16-19-9-5-6-10-24(19)32-21)17-22(23)25(27-30)26(31)29-14-7-4-8-15-29/h3,5-6,9-10,16,20H,1,4,7-8,11-15,17-18H2,2H3
• InChIKey: JEYPGTVQICNOEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-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-(1-benzothiophen-2-ylmethyl)-N-methyl-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-(1-benzothien-2-ylmethyl)-N-methyl-3-(1-piperidinylcarbonyl)-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): 1.5811341
• LogD (pH = 7.4): 2.9428742
• Log P: 4.9378777
• 摩尔折射率: 143.4127 cm^3
• 极化性: 51.197464 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: 4.6
• LOG S: -6.14
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6