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

• ChemBase编号: 340988
• 分子式: C26H33N5OS
• 平均质量: 463.63812
• 单一同位素质量: 463.2405817
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1sc2c(c1)cccc2)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1cc2c(s1)cccc2)C)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C26H33N5OS/c1-4-11-31-23-10-9-20(29(3)18-21-16-19-7-5-6-8-24(19)33-21)17-22(23)25(27-31)26(32)30-14-12-28(2)13-15-30/h4-8,16,20H,1,9-15,17-18H2,2-3H3
• InChIKey: ZZIDDQALXRQRKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-N-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-(1-benzothiophen-2-ylmethyl)-N-methyl-3-(4-methylpiperazine-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-[(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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6095347
• LogD (pH = 7.4): 1.8670174
• Log P: 3.9346313
• 摩尔折射率: 147.3208 cm^3
• 极化性: 52.72227 Å^3
• 极化表面积: 44.61 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: 5
• 质子供体: 0
• Log P: 4.14
• LOG S: -4.2
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6