N-(1-benzothiophen-2-ylmethyl)-1-ethyl-N-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 433748
• 分子式: C26H35N5OS
• 平均质量: 465.654
• 单一同位素质量: 465.25623177
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1sc2c(c1)cccc2)C)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1cc2c(s1)cccc2)C)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C26H35N5OS/c1-4-31-23-11-10-20(29(3)18-21-16-19-8-5-6-9-24(19)33-21)17-22(23)25(27-31)26(32)30-13-7-12-28(2)14-15-30/h5-6,8-9,16,20H,4,7,10-15,17-18H2,1-3H3
• InChIKey: PQQJDWXXUGSYLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-1-ethyl-N-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-1-ethyl-N-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(1-benzothien-2-ylmethyl)-1-ethyl-N-methyl-3-[(4-methyl-1,4-diazepan-1-yl)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): -1.8977566
• LogD (pH = 7.4): 1.1605592
• Log P: 3.6201491
• 摩尔折射率: 147.7721 cm^3
• 极化性: 52.880447 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.12
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4