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

• ChemBase编号: 572708
• 分子式: C22H26N4OS
• 平均质量: 394.53304
• 单一同位素质量: 394.18273247
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1sc2c(c1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1cc3c(s1)cccc3)CC2)C)N1CCCC1
• InChI: InChI=1S/C22H26N4OS/c1-25-19-9-8-16(23-14-17-12-15-6-2-3-7-20(15)28-17)13-18(19)21(24-25)22(27)26-10-4-5-11-26/h2-3,6-7,12,16,23H,4-5,8-11,13-14H2,1H3
• InChIKey: GHJSAOJTYAQOJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(1-benzothien-2-ylmethyl)-1-methyl-3-(1-pyrrolidinylcarbonyl)-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: 1
• LogD (pH = 5.5): 0.25035653
• LogD (pH = 7.4): 1.5240175
• Log P: 3.3790114
• 摩尔折射率: 124.3543 cm^3
• 极化性: 43.9817 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -5.77
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4